Re: [Wien] K-points for Band structure
Thanks Alpa . I will follow your suggestion and reply back to you If any problem occurs . On Mon, Jul 20, 2015 at 11:10 AM, Alpa Dashora dashora...@gmail.com wrote: Dear Paresh, Save the xcrysden kpoint file as xcrysden.klist. Then in w2web, task section, select band structure window. In the symmetry pop-up, select from xcrysden after that follow the standard procedure as given in UG. Best regards, On Mon, Jul 20, 2015 at 10:57 AM, Paresh Chandra Rout pareshchan...@iiserb.ac.in wrote: Dear all, I want to plot band structure for my system through some high symmetry kpoint path . I have generated the k-point mesh by taking the necessary symmetry points by using xcrysden . But I do not how to use these generayed points in wien2k for band structure calculation and the way to indicate high symmetry symmetry points along with the bands. Any help would be highly appreciated . Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research Bhopal ___ 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 -- Alpa Dashora ___ 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] UP spin and DN spin occupation
Dear Wien2k users, For the first time I am doing the occupation analysis in Wien2k code . I want to know about the the *upspin and down spin occupations* for a spin polarized calculations. I do understand that :QTL is printing the occupations of different orbital. But I do not know how to get for two separate spin contribution. I have another query regarding *scf convergence problem,* I ran a spin polarized scf calculation for my system successfully but when I added *Hubbard U* value to GGA the *scf did not converge *till 100 iteration .How to get rid of the scf convergence problem ? Any help would be highly appreciated . Kind regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Reseach Bhopal ___ 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] UP spin and DN spin occupation
Thank you very much sir for reply . On Fri, Oct 9, 2015 at 7:18 AM, Gavin Abo <gs...@crimson.ua.edu> wrote: > Look in the case.scf file to see if there are two :QTLxxx lines written > per iteration in the case.scf file [1,2]. For example: > > - > :ITE001: 1. ITERATION > - > ... > :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G > :QTL001: 1.0401 3.0065 3.9611 0.0072 0. 0. 0. 1.6555 2.3055 > 0. 0. 0. > ... > :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G > :QTL001: 1.0357 2.9916 0.4973 0.0070 0. 0. 0. 0.1871 0.3102 > 0. 0. 0. > ... > - > :ITE003: 3. ITERATION > - > ... > :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G > :QTL001: 1.0471 3.0143 4.1852 0.0073 0. 0. 0. 1.7087 2.4765 > 0. 0. 0. > ... > :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G > :QTL001: 1.0417 2.9985 0.9922 0.0070 0. 0. 0. 0.4519 0.5403 > 0. 0. 0. > > $ grep :QTL001 *.scf > :QTL001: 1.0401 3.0065 3.9611 0.0072 0. 0. 0. 1.6555 2.3055 > 0. 0. 0. > :QTL001: 1.0357 2.9916 0.4973 0.0070 0. 0. 0. 0.1871 0.3102 > 0. 0. 0. > :QTL001: 1.0418 3.0084 4.0327 0.0072 0. 0. 0. 1.6709 2.3618 > 0. 0. 0. > :QTL001: 1.0371 2.9933 0.5827 0.0070 0. 0. 0. 0.2292 0.3536 > 0. 0. 0. > :QTL001: 1.0471 3.0143 4.1852 0.0073 0. 0. 0. 1.7087 2.4765 > 0. 0. 0. <= Last iteration in this example (ITE003): I > believe this is for spin up > :QTL001: 1.0417 2.9985 0.9922 0.0070 0. 0. 0. 0.4519 0.5403 > 0. 0. 0. <= For spin down > > [1] > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03288.html > [2] > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12763.html > > > On 10/8/2015 11:21 AM, Paresh Chandra Rout wrote: > > Dear Wien2k users, > For the first time I am doing the occupation analysis in Wien2k code . I > want to know about the the *upspin and down spin occupations* for a spin > polarized calculations. I do understand that :QTL is printing the > occupations of different orbital. But I do not know how to get for two > separate spin contribution. I have another query regarding *scf > convergence problem,* I ran a spin polarized scf calculation for my > system successfully but when I added *Hubbard U* value to GGA the *scf > did not converge *till 100 iteration .How to get rid of the scf > convergence problem ? Any help would be highly appreciated . > > > Kind regards > Paresh Chandra Rout > Research Scholar > Indian Institute of Science Education and Reseach Bhopal > > > ___ > 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] Error in spin orbit coupling calculation
Dear all, I am very new to WIEN2k . I was doing a spin-orbit calculation for a transition metal oxide compound by using WIEN2k_14.2. I followed the procedure of spin-orbit calculation from manual. I had run spin-orbit calculation followed by a simply spin-polarized calculation. But I got the following error *lapwso -up -p -c (23:30:00) running LAPWSO in parallel mode**LAPWSO crashed* *0.303u 0.387s 0:16.78 4.0% 0+0k 2696+4744io 10pf+0werror: command /home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c lapwso.def failedstop error* I had just run the following command line *runsp_lapw -p -so -i 100 -ec 0.01 -cc 0.0001 -NI * But one thing I had noticed that the simply spin-polarized scf ran in * lapw0_mpi , lapw1c_mpi, and lapw2c_mpi *mode . Before I had done spin polarized scf calculation for another system, the scf was simply running in lapw0_mpi , lapw1_mpi, lapw2_mpi mode. Can any body tell me what's going wrong ? What is the difference between * lapw1c_mpi and lapw1_mpi *mode ? Any help would be highly appreciated . Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science education and Research, Bhopal ___ 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] Error in spin orbit coupling calculation
Dear experts, Kindly help me in resolving the following issues Summary of lapw1para: localhost k=1000 user=4168.54 wallclock=4305.35 4170.056u 36.463s 6:13.58 1125.9% 0+0k 0+2684296io 0pf+0w lapwso -up -p -c (15:29:29) running LAPWSO in parallel mode ** LAPWSO crashed! 0.310u 0.401s 0:16.68 4.2% 0+0k 0+4816io 0pf+0w error: command /home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c lapwso.def failed stop error I have tried with previous suggestions but still it giving me above problem. I have also patched up Wien2k_14.2 with necessary patch up files but there is no improvement in the above issues. Kind Regards Paresh On Sat, Jul 11, 2015 at 10:28 AM, Paresh Chandra Rout pareshchan...@iiserb.ac.in wrote: Thanks for the reply . I followed the exact procedure as run[sp]_lapw save_lapw case_nrel initso_lapw run[sp]_lapw -so still I am getting the same error . Is there anything I need to do ? kindly give me some suggestion . Kind regards Paresh On Fri, Jul 10, 2015 at 7:30 PM, Laurence Marks l-ma...@northwestern.edu wrote: One additional comment,*-ec 0.01 * is not meaningful (1E-10 Ryd). DFT calculations are rarely accurate to 1E-4 Ryd, so just use the default of -ec 0.0001. While one can converge calculations to better than 1E-4 Ryd, in almost all cases this has no physical significance. N.B., I believe an exception would be for phonon calculations. On Fri, Jul 10, 2015 at 8:47 AM, Gavin Abo gs...@crimson.ua.edu wrote: The lapw1c_mpi and lapw1_mpi are for mpi parallel, and the lapw1c and lapw1 difference is described in section 7.5 LAPW1 (generates eigenvalues and eigenvectors) of the WIEN2k 14.2 usersguide on page 116 [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. It is recommended to follow the procedure in section 4.5.5 Spin-orbit interaction of the WIEN2k 14.2 usersguide on page 47, where a spin-polarized calculation is followed by a spin-orbit calculation (and not the other way around). Using WIEN2k 14.2 with clmchange.f fix [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html ]? On 7/10/2015 7:00 AM, Paresh Chandra Rout wrote: Dear all, I am very new to WIEN2k . I was doing a spin-orbit calculation for a transition metal oxide compound by using WIEN2k_14.2. I followed the procedure of spin-orbit calculation from manual. I had run spin-orbit calculation followed by a simply spin-polarized calculation. But I got the following error *lapwso -up -p -c (23:30:00) running LAPWSO in parallel mode **LAPWSO crashed* * 0.303u 0.387s 0:16.78 4.0% 0+0k 2696+4744io 10pf+0w error: command /home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c lapwso.def failed stop error* I had just run the following command line *runsp_lapw -p -so -i 100 -ec 0.01 -cc 0.0001 -NI * But one thing I had noticed that the simply spin-polarized scf ran in * lapw0_mpi , lapw1c_mpi, and lapw2c_mpi *mode . Before I had done spin polarized scf calculation for another system, the scf was simply running in lapw0_mpi , lapw1_mpi, lapw2_mpi mode. Can any body tell me what's going wrong ? What is the difference between * lapw1c_mpi and lapw1_mpi *mode ? Any help would be highly appreciated . Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science education and Research, Bhopal -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A 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 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] Error in SOC Calculation
Dear all, I am very new to WIEN2k . I was doing a spin-orbit calculation for a transition metal oxide compound. I followed the procedure of spin-orbit calculation from manual. I had run spin-orbit calculation followed by a simply spin-polarized calculation. But I got the following error *lapwso -p running LAPWSO in parallel mode**LAPWSO crashed!.260u 1.712s 0:43.32 6.8% 0 0k 0 0io 0pf 0werror: command /home/pcrout/wien2k/lapwsopara lapwso.def failedstop error* But another thing here I had noticed that the first spin-polarized calculation run in * lapw0_mpi , lapw1c_mpi, and lapw2c_mpi *mode . Before I was doing spin polarized scf calculation for another system, the scf was simply running in lapw0_mpi , lapw1_mpi, lapw2_mpi mode. Can any body tell me what's going wrong ? What is the difference between * lapw1c_mpi and lapw1_mpi *mode ? Any help would be highly appreciated . Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science education and Research, Bhopal ___ 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] Error in spin orbit coupling calculation
Thank you very much. Now I am able to run it successfully . On Sun, Jul 12, 2015 at 8:47 PM, Gavin Abo gs...@crimson.ua.edu wrote: The BFO.inso file will not work, because the X's should be replaced by a number [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10625.html ]. On 7/12/2015 8:21 AM, Paresh Chandra Rout wrote: First of all thank you for the helpful suggestion. According to your advice I ran the *x lapwso -p -up -c *and got the following error ERROR IN OPENING UNIT: 54 FILENAME: * BFO.energydn* STATUS: old FORM:formatted OPEN FAILED 0.038u 0.031s 0:00.13 46.1% 0+0k 2336+0io 8pf+0w Again when I ran *x lapwso -p -dn -c ,* the error wasERROR IN OPENING UNIT: 9 FILENAME: ./*BFO.vector* STATUS: old FORM:unformatted OPEN FAILED 0.036u 0.028s 0:00.07 71.4% 0+0k 0+0io 0pf+0w The above two files BFO.energydn and BFO.vector does not exist in working Directory instead I have many files like BFO.energydn_1, BFO.energydn_2 and BFO.vectordn BFO.vectorup etc .. I have attached the case.inso file. In the mean while I am going through your third suggestion. I will let you know as soon as the job get finished. Kind Regards Paresh On Sun, Jul 12, 2015 at 4:33 PM, Lyudmila Dobysheva lyuk...@mail.ru wrote: On 12.07.2015 12:31, Paresh Chandra Rout wrote: And I have also attached some files of my system . Still: Gavin Abo The given information is not enough to help. 1) File case.inso is under greatest suspicion, check and send it. 2) make in terminal x lapwso -p -up -c Check the output, it should be more clear. 3) Try to make a cycle in a sequential mode, not parallel (the diagnostic is usually more informative). For this you can temporarily decrease number of k-points. Some comment to your struct file, formally it looks o'k, but in xcrysden the structure seems not nice. Though, there are many wonders in nature... Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.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 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] Error in spin orbit coupling calculation
Thank you for the reply. Here I am providing the information about the installation of wien2k_14.2 current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io current:FFTW_OPT:-DFFTW3 -I/opt/apps/FFTW/fftw-3.3.3-intel-double-mpi/include current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/opt/apps/FFTW/fftw-3.3.3-intel-double-mpi/lib current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-mkl -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -I/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a -lpthread current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 $(R_LIBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ current:MKL_TARGET_ARCH:intel64 And I have also attached some files of my system . Kindly suggest me what to do . On Sat, Jul 11, 2015 at 11:55 PM, Gavin Abo gs...@crimson.ua.edu wrote: The given information is not enough to help. For example, in the post at the link: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06644.html You can see that the LAPWSO crashed error message in the dayfile and Error in Parallel in the lapwso.error file was insufficient. The significant error messages like OPEN FAILED appeared in the job error file (standard output/error). It looks like you just provided the dayfile information, did you check the standard output/error and lapwso.error? You might also check the output files of the preceding step (case.scf1 and case.output1) for any problems like warning messages, NaN values, or *** values. Did you compile with -traceback? On 7/11/2015 4:33 AM, Paresh Chandra Rout wrote: Dear experts, Kindly help me in resolving the following issues Summary of lapw1para: localhost k=1000 user=4168.54 wallclock=4305.35 4170.056u 36.463s 6:13.58 1125.9% 0+0k 0+2684296io 0pf+0w lapwso -up -p -c (15:29:29) running LAPWSO in parallel mode ** LAPWSO crashed! 0.310u 0.401s 0:16.68 4.2% 0+0k 0+4816io 0pf+0w error: command /home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c lapwso.def failed stop error I have tried with previous suggestions but still it giving me above problem. I have also patched up Wien2k_14.2 with necessary patch up files but there is no improvement in the above issues. Kind Regards Paresh On Sat, Jul 11, 2015 at 10:28 AM, Paresh Chandra Rout pareshchan...@iiserb.ac.in wrote: Thanks for the reply . I followed the exact procedure as run[sp]_lapw save_lapw case_nrel initso_lapw run[sp]_lapw -so still I am getting the same error . Is there anything I need to do ? kindly give me some suggestion . Kind regards Paresh On Fri, Jul 10, 2015 at 7:30 PM, Laurence Marks l-ma...@northwestern.edu wrote: One additional comment,*-ec 0.01 * is not meaningful (1E-10 Ryd). DFT calculations are rarely accurate to 1E-4 Ryd, so just use the default of -ec 0.0001. While one can converge calculations to better than 1E-4 Ryd, in almost all cases this has no physical significance. N.B., I believe an exception would be for phonon calculations. On Fri, Jul 10, 2015 at 8:47 AM, Gavin Abo gs...@crimson.ua.edu wrote: The lapw1c_mpi and lapw1_mpi are for mpi parallel, and the lapw1c and lapw1 difference is described in section 7.5 LAPW1 (generates eigenvalues and eigenvectors) of the WIEN2k 14.2 usersguide on page 116 [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. It is recommended to follow the procedure in section 4.5.5 Spin-orbit interaction of the WIEN2k 14.2 usersguide on page 47, where a spin-polarized calculation is followed by a spin-orbit calculation (and not the other way around). Using WIEN2k 14.2 with clmchange.f fix [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html ]? On 7/10/2015 7:00 AM, Paresh Chandra Rout wrote: Dear all, I am very new to WIEN2k . I was doing a spin-orbit calculation for a transition metal oxide compound by using WIEN2k_14.2. I followed the procedure of spin-orbit calculation from manual. I had run spin-orbit calculation followed by a simply spin-polarized calculation. But I got the following error *lapwso -up -p -c (23:30:00) running LAPWSO in parallel mode **LAPWSO crashed* * 0.303u 0.387s 0:16.78 4.0% 0+0k 2696+4744io 10pf+0w error: command /home/paresh/Downloads/WIEN2k_14.2/lapwsopara -up -c lapwso.def failed stop error* I had just run the following command line *runsp_lapw -p -so -i 100 -ec 0.01 -cc 0.0001 -NI * But one thing I had noticed that the simply spin-polarized scf ran in * lapw0_mpi , lapw1c_mpi, and lapw2c_mpi *mode . Before I had done spin polarized scf calculation for another system, the scf was simply running in lapw0_mpi , lapw1_mpi, lapw2_mpi mode. Can any body tell me
Re: [Wien] Error in spin orbit coupling calculation
First of all thank you for the helpful suggestion. According to your advice I ran the *x lapwso -p -up -c *and got the following error ERROR IN OPENING UNIT: 54 FILENAME: * BFO.energydn* STATUS: old FORM:formatted OPEN FAILED 0.038u 0.031s 0:00.13 46.1% 0+0k 2336+0io 8pf+0w Again when I ran *x lapwso -p -dn -c ,* the error wasERROR IN OPENING UNIT: 9 FILENAME: ./*BFO.vector* STATUS: old FORM:unformatted OPEN FAILED 0.036u 0.028s 0:00.07 71.4% 0+0k 0+0io 0pf+0w The above two files BFO.energydn and BFO.vector does not exist in working Directory instead I have many files like BFO.energydn_1, BFO.energydn_2 and BFO.vectordn BFO.vectorup etc .. I have attached the case.inso file. In the mean while I am going through your third suggestion. I will let you know as soon as the job get finished. Kind Regards Paresh On Sun, Jul 12, 2015 at 4:33 PM, Lyudmila Dobysheva lyuk...@mail.ru wrote: On 12.07.2015 12:31, Paresh Chandra Rout wrote: And I have also attached some files of my system . Still: Gavin Abo The given information is not enough to help. 1) File case.inso is under greatest suspicion, check and send it. 2) make in terminal x lapwso -p -up -c Check the output, it should be more clear. 3) Try to make a cycle in a sequential mode, not parallel (the diagnostic is usually more informative). For this you can temporarily decrease number of k-points. Some comment to your struct file, formally it looks o'k, but in xcrysden the structure seems not nice. Though, there are many wonders in nature... Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.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 BFO.inso 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
[Wien] DFT+U
Dear all, I am very new to LDA+U calculation. I set up my calculation by following the UG manual . I ran the single point calculation successfully . But I do not know how to check whether the U-J value applied correctly or not . Where can I find the information about the respective atomic sites where I have applied U values as output ?. I had applied the U values in 9th 10th 11th and 12th site. Here I have attached my case.inorb and case.indm file. Basically I want to know whether I applied the U values correctly or not . Also I want to know where I can find the information about U after calculation. I appreciate your help in advance. Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research , Bhopal BiFeReO6.indm Description: Binary data BiFeReO6.inorb 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] DFT+U
Hi, I checked the case.outputorb[up/dn]. files . But it is giving zero every where . I did not understand whether it has done correctly or not . Kindly help me or give me some direction where to look . Here I am attaching the case.outputorb[up/dn] files. On Fri, Aug 28, 2015 at 9:33 AM, Paresh Chandra Rout pareshchan...@iiserb.ac.in wrote: Thanks for the reply . Here I am only interested in putting U values on *atom 9 and atom 10 *. By mistake I just put natorb =2 instead of 4 . I was just pretending the *11th and 12th* atom to fall under LDA+U along with the above two atom by setting it to zero .Hence it is ok if it is doing only LDA calculation for 11th and 12th atom. But does that BiFeReO6.inorb file make any sense for the 9th and 10th atom ? On Thu, Aug 27, 2015 at 11:46 PM, Gavin Abo gs...@crimson.ua.edu wrote: Check case.outputorb[up/dn]. It looks like they are written there based on a previous post [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06463.html ]. Your BiFeReO6.inorb file looks problematic. It is important how you set natorb [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09138.html , http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01885.html ]. The natorb is set to 2, but the four iatom nlorb, lorb and four U J lines correspond to natorb of 4. The last two U J values are both 0, so you are just doing an LDA calculation on atoms 11 and 12 [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01069.html ]. On 8/27/2015 11:17 AM, Paresh Chandra Rout wrote: Dear all, I am very new to LDA+U calculation. I set up my calculation by following the UG manual . I ran the single point calculation successfully . But I do not know how to check whether the U-J value applied correctly or not . Where can I find the information about the respective atomic sites where I have applied U values as output ?. I had applied the U values in 9th 10th 11th and 12th site. Here I have attached my case.inorb and case.indm file. Basically I want to know whether I applied the U values correctly or not . Also I want to know where I can find the information about U after calculation. I appreciate your help in advance. Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research , Bhopal ___ 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 BiFeReO6.outputorb Description: Binary data BiFeReO6.outputorbdn Description: Binary data BiFeReO6.outputorbup 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] DFT+U
Thanks for the reply . Here I am only interested in putting U values on *atom 9 and atom 10 *. By mistake I just put natorb =2 instead of 4 . I was just pretending the *11th and 12th* atom to fall under LDA+U along with the above two atom by setting it to zero .Hence it is ok if it is doing only LDA calculation for 11th and 12th atom. But does that BiFeReO6.inorb file make any sense for the 9th and 10th atom ? On Thu, Aug 27, 2015 at 11:46 PM, Gavin Abo gs...@crimson.ua.edu wrote: Check case.outputorb[up/dn]. It looks like they are written there based on a previous post [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06463.html ]. Your BiFeReO6.inorb file looks problematic. It is important how you set natorb [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09138.html , http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01885.html ]. The natorb is set to 2, but the four iatom nlorb, lorb and four U J lines correspond to natorb of 4. The last two U J values are both 0, so you are just doing an LDA calculation on atoms 11 and 12 [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01069.html ]. On 8/27/2015 11:17 AM, Paresh Chandra Rout wrote: Dear all, I am very new to LDA+U calculation. I set up my calculation by following the UG manual . I ran the single point calculation successfully . But I do not know how to check whether the U-J value applied correctly or not . Where can I find the information about the respective atomic sites where I have applied U values as output ?. I had applied the U values in 9th 10th 11th and 12th site. Here I have attached my case.inorb and case.indm file. Basically I want to know whether I applied the U values correctly or not . Also I want to know where I can find the information about U after calculation. I appreciate your help in advance. Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research , Bhopal ___ 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] Eorb =0 in LDA+U case.outputfiles
Dear all, I am getting Eorb=0 in case.outorbup and case.outorndn files. I had applied U values to 9th and 10th atom of my system. The complex and real part of potential for spin up and dn are also providing zero for all m values . Does that make any sense for the LDA+U calculation ? Would anybody kindly explain a little bit about the out put files whether it is correct or I have reproduced it incorrectly ? Here I have attached the output files. Any help would be highly appreciated . Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research BiFeReO6.outputorbdn Description: Binary data BiFeReO6.outputorbup Description: Binary data BiFeReO6.outputorb 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
[Wien] Emin cutoff energy
Dear all, I want to use LDA+U method for my system . I had gone through the set up procedure for LDA+U calculation in UG manual. But I did not understand how to set the *Emin cutoff energy *in case.indm file and what does it mean for ? Any help would be highly appreciated. Kind Regards Paresh Chandra Rout Indian institute of Science Education and Research Bhopal Research Scholar ___ 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] Emin cutoff energy
Thank you sir for the kind reply. On Wed, Aug 26, 2015 at 4:25 PM, t...@theochem.tuwien.ac.at wrote: This Emin cutoff in case.indm is set by default to -12 Ry (or -9 Ry in older wien2k versions) which is low enough such that all band states are used for the calculation of the density matrix. For standard LDA+U calculations Emin should not be changed. F. Tran On Wed, 26 Aug 2015, Paresh Chandra Rout wrote: Dear all,I want to use LDA+U method for my system . I had gone through the set up procedure for LDA+U calculation in UG manual. But I did not understand how to set the Emin cutoff energy in case.indm file and what does it mean for ? Any help would be highly appreciated. Kind Regards Paresh Chandra Rout Indian institute of Science Education and Research Bhopal Research Scholar ___ 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] SOC DOS Error
First of all thank you very much sir for replying me . I have run lapw1 -up -p and lapw1 -dn -p before entering into the lapw2 as you per your suggestion in archive. Still I am facing the same problem . But I would like to let you know that I have run x *lapw1 -up -p *and x* lapw1 -dn -p *through job script first then enter into the lapw2 . Kindly help me sir. Kind regards Paresh On Tue, Sep 29, 2015 at 4:24 AM, Gavin Abo <gs...@crimson.ua.edu> wrote: > Did you run the lapw1 steps before that [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11340.html > ]? > > > On 9/28/2015 8:01 AM, Paresh Chandra Rout wrote: > > Dear all, > While doing *DOS* calculation in *spin-orbit coupling *case, I encounter > with an error with message > running LAPW2 in parallel mode > *calculating QTL's from parallel vectors* > *FERMI - Error* > 0.201u 0.051s 0:00.39 64.1% 0+0k 0+8io 0pf+0w > > I ran all the command prompt systematically but for > > *x lapw2 -p -up -so -qtl * case I am face the above error. > > > Is there any mistake that I am making or am I missing something ? Kindly > give me some suggestion . > > Thanking you in advance ! > > Kind Regards > Paresh Chandra Rout > Research Scholar > Indian Institute of Science Education and Reseach Bhopal > > > ___ > 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] SOC DOS Error
Thank you sir. I have not followed that step. I will do it and write you back . On Tue, Sep 29, 2015 at 12:00 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > After lapw1 and BEFORE lapw2 you need: > > x lapwso -up -p > > On 09/29/2015 06:30 AM, Paresh Chandra Rout wrote: > >> First of all thank you very much sir for replying me . I have run lapw1 >> -up -p and lapw1 -dn -p before entering into the lapw2 as you per your >> suggestion in archive. Still I am facing the same problem . But I would >> like to let you know that >> I have run x *lapw1 -up -p *and**x*lapw1 -dn -p *through job script >> first then enter into the lapw2 . >> Kindly help me sir. >> >> Kind regards >> Paresh >> >> On Tue, Sep 29, 2015 at 4:24 AM, Gavin Abo <gs...@crimson.ua.edu >> <mailto:gs...@crimson.ua.edu>> wrote: >> >> Did you run the lapw1 steps before that [ >> >> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11340.html >> ]? >> >> >> On 9/28/2015 8:01 AM, Paresh Chandra Rout wrote: >> >>> Dear all, >>> While doing *DOS* calculation in *spin-orbit coupling *case, I >>> encounter with an error with message >>> running LAPW2 in parallel mode >>> *calculating QTL's from parallel vectors* >>> *FERMI - Error* >>> 0.201u 0.051s 0:00.39 64.1%0+0k 0+8io 0pf+0w >>> >>> I ran all the command prompt systematically but for >>> *x lapw2 -p -up -so -qtl * case I am face the above error. >>> >>> >>> Is there any mistake that I am making or am I missing something ? >>> Kindly give me some suggestion . >>> >>> Thanking you in advance ! >>> >>> Kind Regards >>> Paresh Chandra Rout >>> Research Scholar >>> Indian Institute of Science Education and Reseach Bhopal >>> >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at > 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 >> >> > -- > > 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.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -- > > ___ > 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] SOC DOS Error
Dear all, While doing *DOS* calculation in *spin-orbit coupling *case, I encounter with an error with message running LAPW2 in parallel mode *calculating QTL's from parallel vectors* *FERMI - Error* 0.201u 0.051s 0:00.39 64.1% 0+0k 0+8io 0pf+0w I ran all the command prompt systematically but for *x lapw2 -p -up -so -qtl * case I am face the above error. Is there any mistake that I am making or am I missing something ? Kindly give me some suggestion . Thanking you in advance ! Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Reseach Bhopal ___ 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] x lapw2 parallel problem
Thank you very much sir for the kind reply. On Sat, Sep 19, 2015 at 9:01 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > You might want to see the post at > > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04029.html > > where Prof. Blaha mentions that "x lapw2 -qtl -p" works differently from > "x lapw2 -p". That "x lapw2 -p -qtl" will run only ONE job (on one > processor), but it should use the parallel vector files (vector_1,...). I > expect that this extends to the spin-polarized case (with -up and -dn). > > > On 9/19/2015 8:42 AM, Paresh Chandra Rout wrote: > > Dear all, > I am facing a problem in parallelizing lapw2 part while running a DOS > calculation interactively through job script as follows. > x lapw1 -up -p > x lapw1 -dn -p > x lapw2 -qtl -up -p > x lapw2 -qtl -dn -p > The* x lapw1 -up -p* was running through all nodes parallely. But* lapw2* > is running in single node and with one processor like *lapw2c.* Am I > missing any parameters for parallelization in dos calculation ? Any help > would be highly appreciated . > > Kind Regards > Paresh Chandra Rout > Research Scholar > Indian Institute of Science Education and Research, Bhopal > > > ___ > 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] Error in init_lapw
Thank you very much sir for the kind reply . On Tue, Sep 22, 2015 at 3:37 PM, pieper <pie...@ifp.tuwien.ac.at> wrote: > Dear Paresh, > > your initial .struct is almost certainely wrong. The WARNINGs from nn > indicate that you put two different atoms at the same locations, probably > by entering them into equivalent crystalografic positions. Take nn's > WARNINGs seriously: your calculations will almost certainely crash if > already nn has problems. At least your calculations will be meaningless if > you don't understand its complaints since in that case you don't understand > what the structure the program works with looks like. > > Start a new case in a fresh directory. Correct your structure, and inspect > it with your favorite viewer (perhaps with xcrysden as recommended in the > user guide). When it looks ok try nn again. > > Best luck, > > Martin > > > --- > Dr. Martin Pieper > Karl-Franzens University > Institute of Physics > Universitätsplatz 5 > A-8010 Graz > Austria > Tel.: +43-(0)316-380-8564 > > > > Am 22.09.2015 09:12, schrieb Paresh Chandra Rout: > >> Dear all, >> I am facing a warning message while setting nn-bondlength as >> follows >> nn (12:18:17) specify nn-bondlength factor: (usually=2) [and >> optionally dlimit, dstmax (about >> 1.d-5, 20)] >> 2 >> WARNING: Mult not equal. PLEASE CHECK outputnn-file >> >> WARNING: ityp not equal. PLEASE CHECK outputnn-file >> >> NN created a new Bi2FeReO6_G-type.struct_nn file . >> >> But when I use Old case.struct file I am able to enter into the next >> step . But when I accept to use the new case.struct case it is just >> get stuck there giving the error message as follows >> forrtl: severe (174): SIGSEGV, segmentation fault occurred >> Image PCRoutine >> LineSource >> nn 0040779C MAIN__ >>396 nn.f >> nn 0040312C Unknown >> Unknown Unknown >> libc.so.6 003F57A1ED5D Unknown >> Unknown Unknown >> nn 00403029 Unknown >> Unknown Unknown >> 0.022u 0.002s 0:06.38 0.3% 0+0k 0+480io 0pf+0w >> error: command /home/paresh/Downloads/WIEN2k_14.2/nn nn.def >> failed >> n stop error n >> >> I am proceeding with the old case.struct file . Is there any problem >> if I use old case.struct file for the calculation ? If yes kindly give >> me some direction to resolve the above problem . >> Any help would be highly appreciated . >> >> Kind Regards >> Paresh Chandra Rout >> Research Scholar >> Indian Institute of Science Education and Research Bhopal >> >> >> ___ >> 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] Error in init_lapw
Dear all, I am facing a warning message while setting nn-bondlength as follows nn (12:18:17) specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] 2 WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file NN created a new Bi2FeReO6_G-type.struct_nn file . But when I use Old case.struct file I am able to enter into the next step . But when I accept to use the new case.struct case it is just get stuck there giving the error message as follows forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource nn 0040779C MAIN__396 nn.f nn 0040312C Unknown Unknown Unknown libc.so.6 003F57A1ED5D Unknown Unknown Unknown nn 00403029 Unknown Unknown Unknown 0.022u 0.002s 0:06.38 0.3% 0+0k 0+480io 0pf+0w error: command /home/paresh/Downloads/WIEN2k_14.2/nn nn.def failed n stop error n I am proceeding with the old case.struct file . Is there any problem if I use old case.struct file for the calculation ? If yes kindly give me some direction to resolve the above problem . Any help would be highly appreciated . Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research Bhopal ___ 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 lapw2 parallel problem
Dear all, I am facing a problem in parallelizing lapw2 part while running a DOS calculation interactively through job script as follows. x lapw1 -up -p x lapw1 -dn -p x lapw2 -qtl -up -p x lapw2 -qtl -dn -p The* x lapw1 -up -p* was running through all nodes parallely. But* lapw2* is running in single node and with one processor like *lapw2c.* Am I missing any parameters for parallelization in dos calculation ? Any help would be highly appreciated . Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research, Bhopal ___ 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] Eorb =0 in LDA+U case.outputfiles
Thanks again for the kind reply. Now it is printing like the two atoms you mentioned in the outputorb[up/dn] file. Here I am attaching the output files. I have one more query . Can you tell me how and where can I get occupations of atoms for which I applied U values ? On Fri, Aug 28, 2015 at 9:56 PM, Gavin Abo gs...@crimson.ua.edu wrote: I don't see any lines in your BiFeReO6.outputorb[up/dn] like: Atom 9 L= 2 U= 0.300 J= 0.000 Ry Atom 10 L= 2 U= 0.300 J= 0.000 Ry So there might still be a problem with your BiFeReO6.inorb file. Did you adjust BiFeReO6.inorb and do the scf calculation again? If you only want to apply U values to atoms 9 and 10, then remove atoms 11 and 12 from the inorb and indm files. On 8/28/2015 10:00 AM, Paresh Chandra Rout wrote: Dear all, I am getting Eorb=0 in case.outorbup and case.outorndn files. I had applied U values to 9th and 10th atom of my system. The complex and real part of potential for spin up and dn are also providing zero for all m values . Does that make any sense for the LDA+U calculation ? Would anybody kindly explain a little bit about the out put files whether it is correct or I have reproduced it incorrectly ? Here I have attached the output files. Any help would be highly appreciated . Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research ___ 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 BiFeReO6.outputorb Description: Binary data BiFeReO6.outputorbup Description: Binary data BiFeReO6.outputorbdn 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] Regarding DFT+U Results
Yes, I intentionally put the U=0 to print the occupations . On Wed, Feb 24, 2016 at 7:38 PM, Elias Assmann <elias.assm...@gmail.com> wrote: > On 02/24/2016 02:58 PM, Paresh Chandra Rout wrote: > > I have done it correctly or not. Any help would be highly > > appreciated . Here I am attaching the following files case.inorb, > > case.indm,case.outputorbup,case.outputorbdn. > > You explicitly put a U of 0 on atoms 6 and 7. Is that intentional? > > Other than that, it will take more of an expert than me to find > something in these files … > > > Elias > > -- > Elias Assmann > Institute of Theoretical and Computational Physics > TU Graz ⟨https://itp.tugraz.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] Fwd: Regarding DFT+U Results
Dear all, I am facing a problem in GGA+U calculation as I am using it for the first time in w2k . The GGA+U DOS results are seems strange . The results are quite different from the PWSCF DOS while the GGA results are very similar in both PWSCF and W2K calculation. I am not sure whether I have done it correctly or not. Any help would be highly appreciated . Here I am attaching the following files case.inorb, case.indm,case.outputorbup,case.outputorbdn. Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research, Bhopal Bi2FeIrO6_GGA_Cal.inorb Description: Binary data Bi2FeIrO6_GGA_Cal.outputorbup Description: Binary data Bi2FeIrO6_GGA_Cal.outputorbup Description: Binary data Bi2FeIrO6_GGA_Cal.indmc 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] Fwd: Regarding DFT+U Results
Thank you sir for the reply. I had run PDOS calculation followed by a GGA+U calculation similar way what I had done for GGA . The PDOS for GGA are well matching with the pwscf PDOS. But GGA+U PDOS generated in w2k looking strange . Here I am providing the command prompts for GGA+U PDOS calculation what I had used x lapw1 -up -p x lapw1 -dn -p x lapw2 -qtl -up -p x lapw2 -qtl -dn -p After generating the case.int file I had run the 2 command line mentioned below x tetra -up -p x tetra -dn -p Kind Regards Paresh On Thu, Feb 25, 2016 at 11:51 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Nobody can help you with this information. > > You have to tell us exactly what you have done. List explicitly the > commands you have used to get the DOS. > > > > Am 25.02.2016 um 06:30 schrieb Paresh Chandra Rout: > >> Dear all, >> I am facing a problem in GGA+U calculation as I am using it for the >> first time in w2k . The GGA+U DOS results are seems strange . The >> results are quite different from the PWSCF DOS while the GGA results are >> very similar in both PWSCF and W2K calculation. I am not sure whether >> I have done it correctly or not. Any help would be highly appreciated . >> Here I am attaching the following files >> case.inorb, case.indm,case.outputorbup,case.outputorbdn. >> >> >> >> >> Kind Regards >> Paresh Chandra Rout >> Research Scholar >> Indian Institute of Science Education and Research, Bhopal >> >> >> >> >> ___ >> 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.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -- > ___ > 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] Fwd: Regarding DFT+U Results
Thank you very much sir . I get the correct result now. I have one more query . Do I have to run x lapw2 -up -orb -p command line or this is not necessary ? Kind Regards Paresh On Thu, Feb 25, 2016 at 12:48 PM, <t...@theochem.tuwien.ac.at> wrote: > You need -orb with lapw1: > x lapw1 -up -orb -p > x lapw1 -dn -orb -p > such that the orbital potential is also included in the Hamiltonian. > > > On Thu, 25 Feb 2016, Paresh Chandra Rout wrote: > > Thank you sir for the reply. I had run PDOS calculation followed by a GGA+U >> calculation similar way what I had done for GGA . The PDOS for GGA are >> well matching with the pwscf PDOS. But GGA+U PDOS generated in w2klooking >> strange . >> Here I am providing the command prompts for GGA+U PDOS calculation what I >> had used >> x lapw1 -up -p >> x lapw1 -dn -p >> x lapw2 -qtl -up -p >> x lapw2 -qtl -dn -p >> >> After generating the case.int file I had run the 2 command line mentioned >> below >> x tetra -up -p >> x tetra -dn -p >> >> Kind Regards >> Paresh >> >> >> On Thu, Feb 25, 2016 at 11:51 AM, Peter Blaha < >> pbl...@theochem.tuwien.ac.at> >> wrote: >> Nobody can help you with this information. >> >> You have to tell us exactly what you have done. List explicitly >> the commands you have used to get the DOS. >> >> >> Am 25.02.2016 um 06:30 schrieb Paresh Chandra Rout: >> Dear all, >> I am facing a problem in GGA+U calculation as I am using >> it for the >> first time in w2k . The GGA+U DOS results are seems >> strange . The >> results are quite different from the PWSCF DOS while the >> GGA results are >> very similar in both PWSCF and W2K calculation. I am not >> sure whether >> I have done it correctly or not. Any help would be highly >> appreciated . >> Here I am attaching the following files >> case.inorb, case.indm,case.outputorbup,case.outputorbdn. >> >> >> >> >> Kind Regards >> Paresh Chandra Rout >> Research Scholar >> Indian Institute of Science Education and Research, Bhopal >> >> >> >> >> ___ >> 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.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at >> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php >> -- >> ___ >> 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] Fixed Moment with SOC
Dear all, I have a small query. Can I do a fixed moment calculation with SOC in Wien2k 14.2 version ? Kind Regards Paresh Ch Rout Research Scholar Indian Institute Of Science Education and Research Bhopal ___ 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] SOC PDOS
Dear all, I want to calculate PDOS in SOC case . I do not know how to set for the various J-bands interactively like we are setting for the e-g and t-2g bands by running *configure_int_lapw -b *. I searched in UG but did not find there. Can anybody guide me how to set bands for SOC interactively ? Any help would be highly appreciated. w Kind Regards Paresh Chandra Rout Research Scolar Indian Institute of Science education and Research Bhopal ___ 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] SOC PDOS
Hi Sir, I did the calculation using *x qtl -p -so* . In the case.qtlup file it's showing all kind of splitting. But I am unable to configure it in case.int. It is only picking for total s,p,d not p1/2,p(-1/2)... etc while running x tetra . I edited the case.int file manually as follows -0.50 0.002 1.500 0.003 #Emin, DE, Emax, Gauss-Broad 4 N 0.000 #Number of DOS-cases,G/L/B broadening (Ry) 0 1 total-DOS 20 1 tot-O 20 2 s-O 20 3 p-O 20 4 p1/2 20 5 p-1/2 SUM: 0 2 # NUMBER OF SUMMATIONS, max-nr-of summands 2 5 # this sums dos-cases 2+5 from the input above Kindly guide me how to set the case.int file such that It will pick up all orbital split values ( p1/2,p-1/2,d3/2,d5/2 ..) etc in the x tetra calculation. On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout < pareshchan...@iiserb.ac.in> wrote: > Hello Sir, I read the UG and followed the steps you had suggested . But > one thing I found in my case.inq file is that > the QSPLIT value is -2 for all the atom, which is for general dos as per > UG . Shall I modify it to 0 or -1 as mentioned in UG ? Can you little bit > explain what it does basically ? > > On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> > wrote: > >> First of all your sequence is anyway wrong, because you get a DOS WITHOUT >> spin-orbit. You need to add -so to the lapw2 steps. >> >> And secondly, as I said before: >> >> Instead of the x lapw2 -qtl ... steps, you need to use the qtl >> program (x qtl ) >> >> And NO: you cannot use configure_int >> >> On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote: >> >>> Thank you for the reply . I ran the following commands for the SOC pdos >>> x lapw1 -up -p >>> x lapw1 -dn -p >>> x lapwso -up -p >>> x lapw2 -qtl -up -p >>> x lapw2 -qtl -dn -p >>> x tetra -up -p >>> x tetra -dn -p >>> >>> But my confusion is how to set the 1/2,3/2,5/2 values for various >>> orbitals (S,P,D) of different atom. >>> Can I run as *configure_int_lapw -b total 1 tot, >>> s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find this >>> in UG. >>> >>> On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha >>> <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> >>> wrote: >>> >>> You have to use theqtl program for that. >>> >>> Please read the UG how to set the input. >>> >>> And of course, you have to edit case.int <http://case.int> manually >>> and set the proper column values. >>> >>> On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote: >>> >>> Dear all, >>> I want to calculate PDOS in SOC case . I do not know how to set >>> for the >>> various J-bands interactively like we are setting for the e-g >>> and t-2g bands >>> by running *configure_int_lapw -b *. I searched in UG but did >>> not find >>> there. Can anybody guide me how to set bands for SOC >>> interactively ? >>> Any help would be highly appreciated. >>> w >>> >>> Kind Regards >>> Paresh Chandra Rout >>> Research Scolar >>> Indian Institute of Science education and Research Bhopal >>> >>> >>> ___ >>> 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 >>> 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.at >>> <mailto:bl...@theochem.tuwien.ac.at>WIEN2k: http://www.wien2k.at >>> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php >>> >>> -- >>> ___ >>&g
Re: [Wien] SOC PDOS
Thank you for the reply. Yes, I set QSPLIT to -1 and L to 1 in case.inq file. Shall I put txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), relativistic' in case.int file ? I am confused how to get these density of states in case.dosevup file . I also checked the $WIENROOT/SRC_qtl/qtltext.f file. Kindly guide me. On Thu, Mar 3, 2016 at 2:06 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > For example, did you set QSPLIT to -1 and L to 1 for p1/2(-1/2),p1/2(1/2) > in case.inq as described in the QTL technical report > ($WIENROOT/SRC_qtl/QTL-tehnical-report.pdf), which is mentioned in the UG. > Though, it might be easier to reference $WIENROOT/SRC_qtl/qtltext.f, where > you can see p1/2(-1/2),p1/2(1/2) for txt(l=1,QSPLIT=-1): > >txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), > relativistic' > > > On 3/2/2016 11:31 PM, Paresh Chandra Rout wrote: > > Hi Sir, I did the calculation using *x qtl -p -so* . In the case.qtlup > file it's showing all kind of splitting. But I am unable to > configure it in case.int. It is only picking for total s,p,d not > p1/2,p(-1/2)... etc while running x tetra . I edited the case.int file > manually as follows > -0.50 0.002 1.500 0.003 #Emin, DE, Emax, Gauss-Broad > 4 N 0.000 #Number of DOS-cases,G/L/B broadening (Ry) > 0 1 total-DOS > 20 1 tot-O > 20 2 s-O > 20 3 p-O > 20 4 p1/2 > 20 5 p-1/2 > SUM: 0 2 # NUMBER OF SUMMATIONS, max-nr-of summands > 2 5 # this sums dos-cases 2+5 from the input above > > Kindly guide me how to set the case.int file such that It will pick up > all orbital split values ( p1/2,p-1/2,d3/2,d5/2 ..) etc in the x tetra > calculation. > > On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout < > pareshchan...@iiserb.ac.in> wrote: > >> Hello Sir, I read the UG and followed the steps you had suggested . But >> one thing I found in my case.inq file is that >> the QSPLIT value is -2 for all the atom, which is for general dos as per >> UG . Shall I modify it to 0 or -1 as mentioned in UG ? Can you little bit >> explain what it does basically ? >> >> On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha < >> <pbl...@theochem.tuwien.ac.at>pbl...@theochem.tuwien.ac.at> wrote: >> >>> First of all your sequence is anyway wrong, because you get a DOS >>> WITHOUT spin-orbit. You need to add -so to the lapw2 steps. >>> >>> And secondly, as I said before: >>> >>> Instead of the x lapw2 -qtl ... steps, you need to use the qtl >>> program (x qtl ) >>> >>> And NO: you cannot use configure_int >>> >>> On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote: >>> >>>> Thank you for the reply . I ran the following commands for the SOC pdos >>>> x lapw1 -up -p >>>> x lapw1 -dn -p >>>> x lapwso -up -p >>>> x lapw2 -qtl -up -p >>>> x lapw2 -qtl -dn -p >>>> x tetra -up -p >>>> x tetra -dn -p >>>> >>>> But my confusion is how to set the 1/2,3/2,5/2 values for various >>>> orbitals (S,P,D) of different atom. >>>> Can I run as *configure_int_lapw -b total 1 tot, >>>> s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find this >>>> in UG. >>>> >>>> On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha >>>> <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> >>>> wrote: >>>> >>>> You have to use theqtl program for that. >>>> >>>> Please read the UG how to set the input. >>>> >>>> And of course, you have to edit case.int <http://case.int> manually >>>> and set the proper column values. >>>> >>>> On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote: >>>> >>>> Dear all, >>>> I want to calculate PDOS in SOC case . I do not know how to set >>>> for the >>>> various J-bands interactively like we are setting for the e-g >>>> and t-2g bands >>>> by running *configure_int_lapw -b *. I searched in UG but did >>>> not find >>>> there. Can anybody guide me how to set bands for SOC >>>> interactively ? >>>> Any help would be highly appreciated. >>>> w >>>> >>>> Kind Regards >>>> Paresh Chandra Rout >>>> Research Scolar >>>> Indian Institute of Science education and Research Bhopal >>>> >>> > ___ > 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] SOC PDOS
Sorry sir, actually jcol=7 for d . Hence can I write for other d as jcol descrip 7d 8d5/2(-5/2) 9d3/2(-3/2) 10 d1/2(-1/2) 11 d1/2(1/2) 12 d3/2(3/2) 13 d5/2(5/2) On Thu, Mar 3, 2016 at 5:44 PM, Paresh Chandra Rout < pareshchan...@iiserb.ac.in> wrote: > Thank you very much for the prompt reply . I have one more query . How to > set the jcol values for the p3/2 and the rest d values . Can I configure > case.int manually by running *configure_int_lapw -b ?* > As we know for d case jcol=6 so can i write jcol for other d as > 6 d > 7 d5/2(-5/2) > 8 d3/2(-3/2) > 9 d1/2(-1/2) > 10 d1/2(1/2) >11 d3/2(3/2) > 12 d5/2(5/2) > > On Thu, Mar 3, 2016 at 3:50 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > >> No, don't put the txt(1,-1) line in case.int. The qtltext.f file >> contains the labels that are printed to case.qtl depending on how QSPLIT >> and l are set in case.inq. The qtltext.f can just be used as a reference >> to help determine what QSPLIT and Ls to set in case.inq. >> >> In case.int, jcol needs to be specified for p1/2(-1/2) etc. The jcol >> probably needs to be set to 4 for p1/2(-1/2). However, you have to check >> and set it according to the labels in case.qtl [ >> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07087.html >> ]. >> >> In your case.int, you have 6 Number of DOS-cases. The lines from >> total-DOS to p-1/2. However, it looks like you told the program the you >> only want to use the first 4 Number of DOS-cases from total-DOS to p-O. >> >> >> On 3/3/2016 2:18 AM, Paresh Chandra Rout wrote: >> >> Thank you for the reply. Yes, I set QSPLIT to -1 and L to 1 in case.inq >> file. Shall I put >> txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), relativistic' in >> case.int file ? I am confused how to get these density of states in >> case.dosevup file . I also checked the $WIENROOT/SRC_qtl/qtltext.f file. >> Kindly guide me. >> >> On Thu, Mar 3, 2016 at 2:06 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: >> >>> For example, did you set QSPLIT to -1 and L to 1 for >>> p1/2(-1/2),p1/2(1/2) in case.inq as described in the QTL technical report >>> ($WIENROOT/SRC_qtl/QTL-tehnical-report.pdf), which is mentioned in the UG. >>> Though, it might be easier to reference $WIENROOT/SRC_qtl/qtltext.f, where >>> you can see p1/2(-1/2),p1/2(1/2) for txt(l=1,QSPLIT=-1): >>> >>>txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), >>> relativistic' >>> >>> >>> On 3/2/2016 11:31 PM, Paresh Chandra Rout wrote: >>> >>> Hi Sir, I did the calculation using *x qtl -p -so* . In the case.qtlup >>> file it's showing all kind of splitting. But I am unable to >>> configure it in case.int. It is only picking for total s,p,d not >>> p1/2,p(-1/2)... etc while running x tetra . I edited the case.int file >>> manually as follows >>> -0.50 0.002 1.500 0.003 #Emin, DE, Emax, Gauss-Broad >>> 4 N 0.000 #Number of DOS-cases,G/L/B broadening >>> (Ry) >>> 0 1 total-DOS >>> 20 1 tot-O >>> 20 2 s-O >>> 20 3 p-O >>> 20 4 p1/2 >>> 20 5 p-1/2 >>> SUM: 0 2 # NUMBER OF SUMMATIONS, max-nr-of summands >>> 2 5 # this sums dos-cases 2+5 from the input above >>> >>> Kindly guide me how to set the case.int file such that It will pick up >>> all orbital split values ( p1/2,p-1/2,d3/2,d5/2 ..) etc in the x tetra >>> calculation. >>> >>> On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout < >>> <pareshchan...@iiserb.ac.in>pareshchan...@iiserb.ac.in> wrote: >>> >>>> Hello Sir, I read the UG and followed the steps you had suggested . >>>> But one thing I found in my case.inq file is that >>>> the QSPLIT value is -2 for all the atom, which is for general dos as >>>> per UG . Shall I modify it to 0 or -1 as mentioned in UG ? Can you little >>>> bit explain what it does basically ? >>>> >>>> On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha < >>>> <pbl...@theochem.tuwien.ac.at>pbl...@theochem.tuwien.ac.at> wrote: >>>> >>>>> First of all your sequence is anyway wrong, because you get a DOS >>>>> WITHOUT spin-orbit. You need to add -so to the lapw2 steps. >>>>> >>>>> And secondly, as I said before: >>>>> >>>>> Instead of the x lap
Re: [Wien] SOC PDOS
Thank you very much for the prompt reply . I have one more query . How to set the jcol values for the p3/2 and the rest d values . Can I configure case.int manually by running *configure_int_lapw -b ?* As we know for d case jcol=6 so can i write jcol for other d as 6 d 7 d5/2(-5/2) 8 d3/2(-3/2) 9 d1/2(-1/2) 10 d1/2(1/2) 11 d3/2(3/2) 12 d5/2(5/2) On Thu, Mar 3, 2016 at 3:50 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > No, don't put the txt(1,-1) line in case.int. The qtltext.f file > contains the labels that are printed to case.qtl depending on how QSPLIT > and l are set in case.inq. The qtltext.f can just be used as a reference > to help determine what QSPLIT and Ls to set in case.inq. > > In case.int, jcol needs to be specified for p1/2(-1/2) etc. The jcol > probably needs to be set to 4 for p1/2(-1/2). However, you have to check > and set it according to the labels in case.qtl [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07087.html > ]. > > In your case.int, you have 6 Number of DOS-cases. The lines from > total-DOS to p-1/2. However, it looks like you told the program the you > only want to use the first 4 Number of DOS-cases from total-DOS to p-O. > > > On 3/3/2016 2:18 AM, Paresh Chandra Rout wrote: > > Thank you for the reply. Yes, I set QSPLIT to -1 and L to 1 in case.inq > file. Shall I put > txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), relativistic' in > case.int file ? I am confused how to get these density of states in > case.dosevup file . I also checked the $WIENROOT/SRC_qtl/qtltext.f file. > Kindly guide me. > > On Thu, Mar 3, 2016 at 2:06 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > >> For example, did you set QSPLIT to -1 and L to 1 for p1/2(-1/2),p1/2(1/2) >> in case.inq as described in the QTL technical report >> ($WIENROOT/SRC_qtl/QTL-tehnical-report.pdf), which is mentioned in the UG. >> Though, it might be easier to reference $WIENROOT/SRC_qtl/qtltext.f, where >> you can see p1/2(-1/2),p1/2(1/2) for txt(l=1,QSPLIT=-1): >> >>txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), >> relativistic' >> >> >> On 3/2/2016 11:31 PM, Paresh Chandra Rout wrote: >> >> Hi Sir, I did the calculation using *x qtl -p -so* . In the case.qtlup >> file it's showing all kind of splitting. But I am unable to >> configure it in case.int. It is only picking for total s,p,d not >> p1/2,p(-1/2)... etc while running x tetra . I edited the case.int file >> manually as follows >> -0.50 0.002 1.500 0.003 #Emin, DE, Emax, Gauss-Broad >> 4 N 0.000 #Number of DOS-cases,G/L/B broadening (Ry) >> 0 1 total-DOS >> 20 1 tot-O >> 20 2 s-O >> 20 3 p-O >> 20 4 p1/2 >> 20 5 p-1/2 >> SUM: 0 2 # NUMBER OF SUMMATIONS, max-nr-of summands >> 2 5 # this sums dos-cases 2+5 from the input above >> >> Kindly guide me how to set the case.int file such that It will pick up >> all orbital split values ( p1/2,p-1/2,d3/2,d5/2 ..) etc in the x tetra >> calculation. >> >> On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout < >> <pareshchan...@iiserb.ac.in>pareshchan...@iiserb.ac.in> wrote: >> >>> Hello Sir, I read the UG and followed the steps you had suggested . But >>> one thing I found in my case.inq file is that >>> the QSPLIT value is -2 for all the atom, which is for general dos as per >>> UG . Shall I modify it to 0 or -1 as mentioned in UG ? Can you little bit >>> explain what it does basically ? >>> >>> On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha < >>> <pbl...@theochem.tuwien.ac.at>pbl...@theochem.tuwien.ac.at> wrote: >>> >>>> First of all your sequence is anyway wrong, because you get a DOS >>>> WITHOUT spin-orbit. You need to add -so to the lapw2 steps. >>>> >>>> And secondly, as I said before: >>>> >>>> Instead of the x lapw2 -qtl ... steps, you need to use the qtl >>>> program (x qtl ) >>>> >>>> And NO: you cannot use configure_int >>>> >>>> On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote: >>>> >>>>> Thank you for the reply . I ran the following commands for the SOC >>>>> pdos >>>>> x lapw1 -up -p >>>>> x lapw1 -dn -p >>>>> x lapwso -up -p >>>>> x lapw2 -qtl -up -p >>>>> x lapw2 -qtl -dn -p >>>>> x tetra -up -p >>>>> x tetra -dn -p >>>>> >>>
Re: [Wien] SOC PDOS
Thank you for the reply . I ran the following commands for the SOC pdos x lapw1 -up -p x lapw1 -dn -p x lapwso -up -p x lapw2 -qtl -up -p x lapw2 -qtl -dn -p x tetra -up -p x tetra -dn -p But my confusion is how to set the 1/2,3/2,5/2 values for various orbitals (S,P,D) of different atom. Can I run as *configure_int_lapw -b total 1 tot, s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find this in UG. On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > You have to use theqtl program for that. > > Please read the UG how to set the input. > > And of course, you have to edit case.int manually and set the proper > column values. > > On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote: > >> Dear all, >> I want to calculate PDOS in SOC case . I do not know how to set for the >> various J-bands interactively like we are setting for the e-g and t-2g >> bands >> by running *configure_int_lapw -b *. I searched in UG but did not find >> there. Can anybody guide me how to set bands for SOC interactively ? >> Any help would be highly appreciated. >> w >> >> Kind Regards >> Paresh Chandra Rout >> Research Scolar >> Indian Institute of Science education and Research Bhopal >> >> >> ___ >> 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.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -- > ___ > 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] SOC PDOS
Hello Sir, I read the UG and followed the steps you had suggested . But one thing I found in my case.inq file is that the QSPLIT value is -2 for all the atom, which is for general dos as per UG . Shall I modify it to 0 or -1 as mentioned in UG ? Can you little bit explain what it does basically ? On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > First of all your sequence is anyway wrong, because you get a DOS WITHOUT > spin-orbit. You need to add -so to the lapw2 steps. > > And secondly, as I said before: > > Instead of the x lapw2 -qtl ... steps, you need to use the qtl > program (x qtl ) > > And NO: you cannot use configure_int > > On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote: > >> Thank you for the reply . I ran the following commands for the SOC pdos >> x lapw1 -up -p >> x lapw1 -dn -p >> x lapwso -up -p >> x lapw2 -qtl -up -p >> x lapw2 -qtl -dn -p >> x tetra -up -p >> x tetra -dn -p >> >> But my confusion is how to set the 1/2,3/2,5/2 values for various >> orbitals (S,P,D) of different atom. >> Can I run as *configure_int_lapw -b total 1 tot, >> s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find this >> in UG. >> >> On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha >> <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> >> wrote: >> >> You have to use theqtl program for that. >> >> Please read the UG how to set the input. >> >> And of course, you have to edit case.int <http://case.int> manually >> and set the proper column values. >> >> On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote: >> >> Dear all, >> I want to calculate PDOS in SOC case . I do not know how to set >> for the >> various J-bands interactively like we are setting for the e-g >> and t-2g bands >> by running *configure_int_lapw -b *. I searched in UG but did >> not find >> there. Can anybody guide me how to set bands for SOC >> interactively ? >> Any help would be highly appreciated. >> w >> >> Kind Regards >> Paresh Chandra Rout >> Research Scolar >> Indian Institute of Science education and Research Bhopal >> >> >> ___ >> 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 >> 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.at >> <mailto:bl...@theochem.tuwien.ac.at>WIEN2k: http://www.wien2k.at >> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php >> >> -- >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at > 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 >> >> > -- > > 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.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -- > ___ > 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] Fixed Moment with SOC
My aim is to get a particular magnetic moment and its corresponding energy. Which can only be done by fixing the magnetic moment . After getting the desired magnetic moment and corresponding energy, my question is can I restart using SOC from the previous fixed moment calculation so that the magnetic moment will not change (or will get MM around the desired value) and will get the additional SOC effect also ? On Tue, Mar 29, 2016 at 11:02 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > No, this is not implemented. > Spin-orbit mixes spin-up and dn for a single eigenvalue and thus makes it > much more difficult. > > > On 03/25/2016 07:24 AM, Paresh Chandra Rout wrote: > >> Dear all, >> I have a small query. Can I do a fixed moment calculation with SOC in >> Wien2k 14.2 version ? >> >> >> >> Kind Regards >> Paresh Ch Rout >> Research Scholar >> Indian Institute Of Science Education and Research Bhopal >> >> >> >> ___ >> 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.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -- > > ___ > 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] Fixed Moment with SOC
Thank you very much for the reply. I will go through your suggestions . On Tue, Mar 29, 2016 at 12:07 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Of course you can try this. It depends if your fsm-solution is a global or > at least a local minimum or not. (Plot the energetics of FSM calculations > with different M. If you get two minima, you probably can do it. > > On 03/29/2016 08:25 AM, Paresh Chandra Rout wrote: > >> My aim is to get a particular magnetic moment and its corresponding >> energy. Which can only be done by fixing the magnetic moment . After >> getting the desired magnetic moment and corresponding energy, my >> question is can I restart using SOC from the previous fixed moment >> calculation so that the magnetic moment will not change (or will get MM >> around the desired value) and will get the additional SOC effect also ? >> >> On Tue, Mar 29, 2016 at 11:02 AM, Peter Blaha >> <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> >> wrote: >> >> No, this is not implemented. >> Spin-orbit mixes spin-up and dn for a single eigenvalue and thus >> makes it much more difficult. >> >> >> On 03/25/2016 07:24 AM, Paresh Chandra Rout wrote: >> >> Dear all, >> I have a small query. Can I do a fixed moment calculation with >> SOC in >> Wien2k 14.2 version ? >> >> >> >> Kind Regards >> Paresh Ch Rout >> Research Scholar >> Indian Institute Of Science Education and Research Bhopal >> >> >> >> ___ >> 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 >> 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.at >> <mailto:bl...@theochem.tuwien.ac.at>WIEN2k: http://www.wien2k.at >> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php >> >> -- >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at > 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 >> >> > -- > > 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.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -- > ___ > 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] SRC_mixer files
It works without MPI . But with MPI the problem still there. On Sat, Sep 24, 2016 at 9:14 PM, Laurence Marks <l-ma...@northwestern.edu> wrote: > Do you mean that with a fresh directory it works fine without mpi, fails > with mpi or what? > > If it works fine without mpi, not with mpi then you have something wrong > with your mpi and should talk to a sys admin to check your compilation > options and what mpi to use. > > This is starting to sound like you made an error in your initialization. > > On Sat, Sep 24, 2016 at 10:24 AM, Paresh Chandra Rout < > pareshchan...@iiserb.ac.in> wrote: > >> Hello Sir, >> >> I also tried with the new mixer but did not improve anything. I started >> with a fresh directory but in headnode of HPC with k-point paralleisation >> (i.e sequentialy) and it works fine. >> >> On Sat, Sep 24, 2016 at 7:47 PM, Laurence Marks <l-ma...@northwestern.edu >> > wrote: >> >>> Dear Lyudmila, >>> >>> From the output files the bug appears to be something real in the >>> current web version of the mixer, as I cannot see anything catastrophically >>> wrong in his output files. I am trying to track it down with Paresh, there >>> is at least one thing odd with the HPC system he is using (it does not like >>> the includes in W2kutils.c) so might well be a system/compiler specific >>> issue. >>> >>> On Sat, Sep 24, 2016 at 9:11 AM, Lyudmila Dobysheva <lyuk...@mail.ru> >>> wrote: >>> >>>> 24.09.2016 00:31, Paresh Chandra Rout : >>>> >>>> I cannot find in your discussion some info: >>>> 1) does error repeat in sequential (not parallel) mode? >>>> 2) parallel over k-points (not mpi)? >>>> 3) it is when one k-point? what happens when several is taken? >>>> 4) put simply in terminal the task (not in a batch mode), what is >>>> written? >>>> 5) are all error files empty? >>>> >>>> To check all this, start with a fresh directory. >>>> >>>> Best wishes >>>>Lyudmila Dobysheva >>>> -- >>>> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. >>>> 426001 Izhevsk, ul.Kirova 132 >>>> RUSSIA >>>> -- >>>> Tel.:7(3412) 432045(office), 722529(Fax) >>>> E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) >>>> lyuk...@gmail.com (home) >>>> Skype: lyuka17 (home), lyuka18 (office) >>>> https://urldefense.proofpoint.com/v2/url?u=http-3A__ftiudm.r >>>> u_content_view_25_103_lang-2Cenglish_=CwICAg=yHlS04HhBra >>>> es5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm >>>> 818jnvqKFdqWLwmqg0=UZ9UJ2muO05WogtKK391VP9HujH52wAZw4p4n-n >>>> xsQM=EzEsFdYDECiYJFzFAQ_jYYJcPV34Y-VdK_BBp4GCGVA= >>>> -- >>>> ___ >>>> Wien mailing list >>>> Wien@zeus.theochem.tuwien.ac.at >>>> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.the >>>> ochem.tuwien.ac.at_mailman_listinfo_wien=CwICAg=yHlS04Hh >>>> Braes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8I >>>> Uxm818jnvqKFdqWLwmqg0=UZ9UJ2muO05WogtKK391VP9HujH52wAZw4p4 >>>> n-nxsQM=20wrj37VlDWXxNP2MVjPs4VZ8pLwNqbqEgfqJbvWAxI= >>>> SEARCH the MAILING-LIST at: https://urldefense.proofpoint. >>>> com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.the >>>> ochem.tuwien.ac.at_index.html=CwICAg=yHlS04HhBraes5BQ9ue >>>> u5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqK >>>> FdqWLwmqg0=UZ9UJ2muO05WogtKK391VP9HujH52wAZw4p4n-nxsQM=L >>>> n5jBr6t2pjIJJJRS5hcSNq7oA_F2N9xV3D6VdU_ng0= >>>> >>> >>> >>> >>> -- >>> Professor Laurence Marks >>> "Research is to see what everybody else has seen, and to think what >>> nobody else has thought", Albert Szent-Gyorgi >>> www.numis.northwestern.edu ; Corrosion in 4D: >>> MURI4D.numis.northwestern.edu >>> Partner of the CFW 100% program for gender equity, >>> www.cfw.org/100-percent >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent=CwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=916XFexzKTpLqLf8YFxzTexXbwX1gWhUzzqn7frhDW
Re: [Wien] SRC_mixer files
We have both the option but I installed it through impi. That was working fine before. I had done lot of calculation using mpi parallelisation . This error is all of sudden . Anyway I will talk to our HPC administrator regarding the issue and let you know if it works . Thank you very much for all the prompt response. Kind Regards, Paresh On Sat, Sep 24, 2016 at 9:37 PM, Laurence Marks <l-ma...@northwestern.edu> wrote: > Then the problem is your mpi installation. Please check with a sys admin > what you are using, for instance openmpi or impi. For the different cases > you need different options. This has nothing to do with the mixer. > > On Sat, Sep 24, 2016 at 11:05 AM, Paresh Chandra Rout < > pareshchan...@iiserb.ac.in> wrote: > >> It works without MPI . But with MPI the problem still there. >> >> On Sat, Sep 24, 2016 at 9:14 PM, Laurence Marks <l-ma...@northwestern.edu >> > wrote: >> >>> Do you mean that with a fresh directory it works fine without mpi, fails >>> with mpi or what? >>> >>> If it works fine without mpi, not with mpi then you have something wrong >>> with your mpi and should talk to a sys admin to check your compilation >>> options and what mpi to use. >>> >>> This is starting to sound like you made an error in your initialization. >>> >>> On Sat, Sep 24, 2016 at 10:24 AM, Paresh Chandra Rout < >>> pareshchan...@iiserb.ac.in> wrote: >>> >>>> Hello Sir, >>>> >>>> I also tried with the new mixer but did not improve anything. I started >>>> with a fresh directory but in headnode of HPC with k-point paralleisation >>>> (i.e sequentialy) and it works fine. >>>> >>>> On Sat, Sep 24, 2016 at 7:47 PM, Laurence Marks < >>>> l-ma...@northwestern.edu> wrote: >>>> >>>>> Dear Lyudmila, >>>>> >>>>> From the output files the bug appears to be something real in the >>>>> current web version of the mixer, as I cannot see anything >>>>> catastrophically >>>>> wrong in his output files. I am trying to track it down with Paresh, there >>>>> is at least one thing odd with the HPC system he is using (it does not >>>>> like >>>>> the includes in W2kutils.c) so might well be a system/compiler specific >>>>> issue. >>>>> >>>>> On Sat, Sep 24, 2016 at 9:11 AM, Lyudmila Dobysheva <lyuk...@mail.ru> >>>>> wrote: >>>>> >>>>>> 24.09.2016 00:31, Paresh Chandra Rout : >>>>>> >>>>>> I cannot find in your discussion some info: >>>>>> 1) does error repeat in sequential (not parallel) mode? >>>>>> 2) parallel over k-points (not mpi)? >>>>>> 3) it is when one k-point? what happens when several is taken? >>>>>> 4) put simply in terminal the task (not in a batch mode), what is >>>>>> written? >>>>>> 5) are all error files empty? >>>>>> >>>>>> To check all this, start with a fresh directory. >>>>>> >>>>>> Best wishes >>>>>>Lyudmila Dobysheva >>>>>> -- >>>>>> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. >>>>>> 426001 Izhevsk, ul.Kirova 132 >>>>>> RUSSIA >>>>>> -- >>>>>> Tel.:7(3412) 432045(office), 722529(Fax) >>>>>> E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) >>>>>> lyuk...@gmail.com (home) >>>>>> Skype: lyuka17 (home), lyuka18 (office) >>>>>> https://urldefense.proofpoint.com/v2/url?u=http-3A__ftiudm.r >>>>>> u_content_view_25_103_lang-2Cenglish_=CwICAg=yHlS04HhBra >>>>>> es5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm >>>>>> 818jnvqKFdqWLwmqg0=UZ9UJ2muO05WogtKK391VP9HujH52wAZw4p4n-n >>>>>> xsQM=EzEsFdYDECiYJFzFAQ_jYYJcPV34Y-VdK_BBp4GCGVA= >>>>>> -- >>>>>> ___ >>>>>> Wien mailing list >>>>>> Wien@zeus.theochem.tuwien.ac.at >>>>>> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.the >>>>>> ochem.tuwien.ac.at_mailman_listinfo_wien=CwICAg=y
Re: [Wien] SRC_mixer files
Hello Sir, I also tried with the new mixer but did not improve anything. I started with a fresh directory but in headnode of HPC with k-point paralleisation (i.e sequentialy) and it works fine. On Sat, Sep 24, 2016 at 7:47 PM, Laurence Marks <l-ma...@northwestern.edu> wrote: > Dear Lyudmila, > > From the output files the bug appears to be something real in the current > web version of the mixer, as I cannot see anything catastrophically wrong > in his output files. I am trying to track it down with Paresh, there is at > least one thing odd with the HPC system he is using (it does not like the > includes in W2kutils.c) so might well be a system/compiler specific issue. > > On Sat, Sep 24, 2016 at 9:11 AM, Lyudmila Dobysheva <lyuk...@mail.ru> > wrote: > >> 24.09.2016 00:31, Paresh Chandra Rout : >> >> I cannot find in your discussion some info: >> 1) does error repeat in sequential (not parallel) mode? >> 2) parallel over k-points (not mpi)? >> 3) it is when one k-point? what happens when several is taken? >> 4) put simply in terminal the task (not in a batch mode), what is written? >> 5) are all error files empty? >> >> To check all this, start with a fresh directory. >> >> Best wishes >>Lyudmila Dobysheva >> -- >> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. >> 426001 Izhevsk, ul.Kirova 132 >> RUSSIA >> -- >> Tel.:7(3412) 432045(office), 722529(Fax) >> E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) >> lyuk...@gmail.com (home) >> Skype: lyuka17 (home), lyuka18 (office) >> https://urldefense.proofpoint.com/v2/url?u=http-3A__ftiudm.r >> u_content_view_25_103_lang-2Cenglish_=CwICAg=yHlS04HhBra >> es5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4r >> nxTj8IUxm818jnvqKFdqWLwmqg0=UZ9UJ2muO05WogtKK391VP9HujH52w >> AZw4p4n-nxsQM=EzEsFdYDECiYJFzFAQ_jYYJcPV34Y-VdK_BBp4GCGVA= >> -- >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.the >> ochem.tuwien.ac.at_mailman_listinfo_wien=CwICAg=yHlS04Hh >> Braes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4r >> nxTj8IUxm818jnvqKFdqWLwmqg0=UZ9UJ2muO05WogtKK391VP9HujH52w >> AZw4p4n-nxsQM=20wrj37VlDWXxNP2MVjPs4VZ8pLwNqbqEgfqJbvWAxI= >> SEARCH the MAILING-LIST at: https://urldefense.proofpoint. >> com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus. >> theochem.tuwien.ac.at_index.html=CwICAg=yHlS04HhBraes5 >> BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818 >> jnvqKFdqWLwmqg0=UZ9UJ2muO05WogtKK391VP9HujH52wAZw4p4n- >> nxsQM=Ln5jBr6t2pjIJJJRS5hcSNq7oA_F2N9xV3D6VdU_ng0= >> > > > > -- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu ; Corrosion in 4D: > MURI4D.numis.northwestern.edu > Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > > ___ > 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] error in SCF calculation
Thank you very much. I will go through your suggestions and let you know . On Fri, Sep 23, 2016 at 3:41 AM, Laurence Marks <l-ma...@northwestern.edu> wrote: > I used your BFO file (some comments later) with the same > anti-ferromagnetic starting point. I can get essentially the same :DIS > values as you have, but I do not get an error. Suggestions: > > 1) Download SRC_mixer from the main Wien2k web page. There might be a bug > that has already been fixed. > 2) Edit mixer.F as I suggested and comment out the W2kinit call. > 3) Change (just for mixer) the compilation options and remove the -assume > buffered_io as this will give more information about the location in > case.scfm and case.outputm. > 4) Remove all the files except BFO.struct (or the other) and initialize, > accepting all changes to the structure. > > ** > Other comments. > > a) You clearly did not accept all the suggestions during init_lapw for > BFO, as it will find that you have a rhombohedral group and use that. For > special cases where you have deliberately created a superstructure (e.g. > for phonons) you want to remain in a low-symmetry group but in general you > should use all the available symmetry. > > b) I do not know how you are creating your structures, but you need to be > careful about the atomic positions unless you are deliberately perturbing > them. It appears that CaRuO3_SP came from Xcrygen, perhaps your version is > not that accurate. You have positions such as "Z=0.2497" which almost > certainly should be 0.25, and axes of 90.01 which I assume should be > 90.0. When I correct these sgroup converts it to Pnma which is the known > structure. > > > > On Thu, Sep 22, 2016 at 11:29 AM, Paresh Chandra Rout < > pareshchan...@iiserb.ac.in> wrote: > >> Hello Sir, >> Here I have attached my case.struct files. >> >> On Thu, Sep 22, 2016 at 8:57 PM, Paresh Chandra Rout < >> pareshchan...@iiserb.ac.in> wrote: >> >>> Yes . It was reproducible when I started runsp_lapw after rm *.broy* . >>> But to check for the actual error I had started from the beginning again. >>> Here, I faced the problem. These calculation were done successfully before. >>> Suddenly, I start facing the problem. I also checked case.clmvalup/dn but >>> there is no NANs. Also, I checked the K-parallelisation in a single node >>> (If I understand it properly ) but facing the same error. >>> >>> K-point parallelisation >>> .machines file >>> # >>> granularity:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> 1:n66:1 >>> extrafine:1 >>> >>> Is this ok for k-point parallelisation. >>> >>> On Thu, Sep 22, 2016 at 7:42 PM, Peter Blaha < >>> pbl...@theochem.tuwien.ac.at> wrote: >>> >>>> It happened in cycle 2 or 3 for the 2 examples ! >>>> >>>> Is this reproducible when you start another runsp_lapw after >>>> >>>> rm *.broy* >>>> >>>> - >>>> >>>> Is it reproducible when using only k-parallel setup, but no mpi ?? >>>> >>>> >>>> >>>> Examine case.clmvalup/dn if you see any NANs in this file. >>>> >>>> >>>> >>>> >>>> On 09/22/2016 02:50 PM, Paresh Chandra Rout wrote: >>>> >>>>> Dear w2k users and developers, >>>>> >>>>> I am facing an error as follows >>>>> >>>>> error: command WIEN2k_14.2_TGZ/mixer mixer.def failed >>>>> >>>>> stop error >>>>>> >>>>> >>>>> I did not encounter this error before. All my calculation was running >>>>> fine >>>>> with this version of wien2k . I tried to run single point calculation >>>>> on >>>>> three >>>>> different system, but in all cases I am getting the same error as above >>>>> just after the scf cycle-3. I have attached my case.dayfile for >>>>> different system. Any help to resolve this issue would be highly >>>>> appreciated . >>>>> >>>>> Kind Regards, >>>>> Paresh Chandra Rout >>>>> Research Scholar >>>&
Re: [Wien] error in SCF calculation
Hello Sir, Would you please tell me how to compile *only mixe*r with the compilation options removing -assume buffered_io . Shall I remove it from compilation options while doing ./siteconfig_lapw and then only compile mixer ? Kind Regards Paresh On Fri, Sep 23, 2016 at 3:03 PM, Paresh Chandra Rout < pareshchan...@iiserb.ac.in> wrote: > Thank you very much. I will go through your suggestions and let you know . > > On Fri, Sep 23, 2016 at 3:41 AM, Laurence Marks <l-ma...@northwestern.edu> > wrote: > >> I used your BFO file (some comments later) with the same >> anti-ferromagnetic starting point. I can get essentially the same :DIS >> values as you have, but I do not get an error. Suggestions: >> >> 1) Download SRC_mixer from the main Wien2k web page. There might be a bug >> that has already been fixed. >> 2) Edit mixer.F as I suggested and comment out the W2kinit call. >> 3) Change (just for mixer) the compilation options and remove the -assume >> buffered_io as this will give more information about the location in >> case.scfm and case.outputm. >> 4) Remove all the files except BFO.struct (or the other) and initialize, >> accepting all changes to the structure. >> >> ** >> Other comments. >> >> a) You clearly did not accept all the suggestions during init_lapw for >> BFO, as it will find that you have a rhombohedral group and use that. For >> special cases where you have deliberately created a superstructure (e.g. >> for phonons) you want to remain in a low-symmetry group but in general you >> should use all the available symmetry. >> >> b) I do not know how you are creating your structures, but you need to be >> careful about the atomic positions unless you are deliberately perturbing >> them. It appears that CaRuO3_SP came from Xcrygen, perhaps your version is >> not that accurate. You have positions such as "Z=0.2497" which almost >> certainly should be 0.25, and axes of 90.01 which I assume should be >> 90.0. When I correct these sgroup converts it to Pnma which is the known >> structure. >> >> >> >> On Thu, Sep 22, 2016 at 11:29 AM, Paresh Chandra Rout < >> pareshchan...@iiserb.ac.in> wrote: >> >>> Hello Sir, >>> Here I have attached my case.struct files. >>> >>> On Thu, Sep 22, 2016 at 8:57 PM, Paresh Chandra Rout < >>> pareshchan...@iiserb.ac.in> wrote: >>> >>>> Yes . It was reproducible when I started runsp_lapw after rm *.broy* . >>>> But to check for the actual error I had started from the beginning again. >>>> Here, I faced the problem. These calculation were done successfully before. >>>> Suddenly, I start facing the problem. I also checked case.clmvalup/dn but >>>> there is no NANs. Also, I checked the K-parallelisation in a single node >>>> (If I understand it properly ) but facing the same error. >>>> >>>> K-point parallelisation >>>> .machines file >>>> # >>>> granularity:1 >>>> 1:n66:1 >>>> 1:n66:1 >>>> 1:n66:1 >>>> 1:n66:1 >>>> 1:n66:1 >>>> 1:n66:1 >>>> 1:n66:1 >>>> 1:n66:1 >>>> 1:n66:1 >>>> 1:n66:1 >>>> 1:n66:1 >>>> 1:n66:1 >>>> 1:n66:1 >>>> 1:n66:1 >>>> 1:n66:1 >>>> 1:n66:1 >>>> extrafine:1 >>>> >>>> Is this ok for k-point parallelisation. >>>> >>>> On Thu, Sep 22, 2016 at 7:42 PM, Peter Blaha < >>>> pbl...@theochem.tuwien.ac.at> wrote: >>>> >>>>> It happened in cycle 2 or 3 for the 2 examples ! >>>>> >>>>> Is this reproducible when you start another runsp_lapw after >>>>> >>>>> rm *.broy* >>>>> >>>>> - >>>>> >>>>> Is it reproducible when using only k-parallel setup, but no mpi ?? >>>>> >>>>> >>>>> >>>>> Examine case.clmvalup/dn if you see any NANs in this file. >>>>> >>>>> >>>>> >>>>> >>>>> On 09/22/2016 02:50 PM, Paresh Chandra Rout wrote: >>>>> >>>>>> Dear w2k users and developers, >>>>>> >>>>>> I am facing an error as follows >>>>>> >>>>>> error: command WIEN2k_14.2_TGZ/mixer mixer.def failed >>>>>> >>&
Re: [Wien] error in SCF calculation
It also says "Segmentation fault (core dumped)" just before the error and Yes I commented out the W2kinit call. But it did not generate case.scfm files. Shall I send the lapack path that I have provided in my .bashrc files ? Or If any other information you need I can provide to detect the problem. Kind Regards, Paresh On Fri, Sep 23, 2016 at 8:27 PM, Laurence Marks <l-ma...@northwestern.edu> wrote: > Does the error have any other information, or is it exactly the same. Did > you comment out the W2kinit call as I asked? > > I suspect that there is something wrong with the lapack calls on your HPC > system, but I don't have enough information to say -- I am guessing. > > On Fri, Sep 23, 2016 at 9:44 AM, Paresh Chandra Rout < > pareshchan...@iiserb.ac.in> wrote: > >> Hello Sir, >> >> I recompiled through new SRC.mixer as per your suggestion but getting the >> same error. I also noticed one thing in that It does not generate >> case.scfm file during the calculation. Could that be a problem ? The error >> occurs only in wien2k which has installed in the HPC . But, when I tried >> the same system on single workstation, it works fine without any problem. >> >> On Fri, Sep 23, 2016 at 5:36 PM, Laurence Marks <laurence.ma...@gmail.com >> > wrote: >> >>> That will work. Afterwards change the compile options back but don't >>> Recompile. >>> >>> --- >>> Professor Laurence Marks >>> "Research is to see what everybody else has seen, and to think what >>> nobody else has thought", Albert Szent-Gyorgi >>> http://www.numis.northwestern.edu >>> Corrosion in 4D http://MURI4D.numis.northwestern.edu >>> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent=CwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=Rq4H3KvOqrLf-LaERB-GYxiNnQDYyEvesHg8dYbwtR8=3hQH-I9CIpeY9nbLmO2ftPpfY_DW_zG4SZCEBj0xC8s=> >>> Co-Editor, Acta Cryst A >>> >>> >>> On Sep 23, 2016 05:36, "Paresh Chandra Rout" <pareshchan...@iiserb.ac.in> >>> wrote: >>> >>>> Hello Sir, >>>> >>>> Would you please tell me how to compile *only mixe*r with >>>> the compilation options removing -assume buffered_io . Shall >>>> I remove it from compilation options while doing ./siteconfig_lapw and >>>> then only compile mixer ? >>>> >>>> Kind Regards >>>> Paresh >>>> >>>> On Fri, Sep 23, 2016 at 3:03 PM, Paresh Chandra Rout < >>>> pareshchan...@iiserb.ac.in> wrote: >>>> >>>>> Thank you very much. I will go through your suggestions and let you >>>>> know . >>>>> >>>>> On Fri, Sep 23, 2016 at 3:41 AM, Laurence Marks < >>>>> l-ma...@northwestern.edu> wrote: >>>>> >>>>>> I used your BFO file (some comments later) with the same >>>>>> anti-ferromagnetic starting point. I can get essentially the same :DIS >>>>>> values as you have, but I do not get an error. Suggestions: >>>>>> >>>>>> 1) Download SRC_mixer from the main Wien2k web page. There might be a >>>>>> bug that has already been fixed. >>>>>> 2) Edit mixer.F as I suggested and comment out the W2kinit call. >>>>>> 3) Change (just for mixer) the compilation options and remove the >>>>>> -assume buffered_io as this will give more information about the location >>>>>> in case.scfm and case.outputm. >>>>>> 4) Remove all the files except BFO.struct (or the other) and >>>>>> initialize, accepting all changes to the structure. >>>>>> >>>>>> ** >>>>>> Other comments. >>>>>> >>>>>> a) You clearly did not accept all the suggestions during init_lapw >>>>>> for BFO, as it will find that you have a rhombohedral group and use that. >>>>>> For special cases where you have deliberately created a superstructure >>>>>> (e.g. for phonons) you want to remain in a low-symmetry group but in >>>>>> general you should use all the available symmetry. >>>>>> >>>>>> b) I do not know how you are creating your structures, but you need >>>>>> to be careful about the atomic positions unless you are deliberatel
Re: [Wien] error in SCF calculation
Hello Sir, I recompiled through new SRC.mixer as per your suggestion but getting the same error. I also noticed one thing in that It does not generate case.scfm file during the calculation. Could that be a problem ? The error occurs only in wien2k which has installed in the HPC . But, when I tried the same system on single workstation, it works fine without any problem. On Fri, Sep 23, 2016 at 5:36 PM, Laurence Marks <laurence.ma...@gmail.com> wrote: > That will work. Afterwards change the compile options back but don't > Recompile. > > --- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > http://www.numis.northwestern.edu > Corrosion in 4D http://MURI4D.numis.northwestern.edu > Partner of the CFW 100% gender equity project, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > > > On Sep 23, 2016 05:36, "Paresh Chandra Rout" <pareshchan...@iiserb.ac.in> > wrote: > >> Hello Sir, >> >> Would you please tell me how to compile *only mixe*r with >> the compilation options removing -assume buffered_io . Shall >> I remove it from compilation options while doing ./siteconfig_lapw and >> then only compile mixer ? >> >> Kind Regards >> Paresh >> >> On Fri, Sep 23, 2016 at 3:03 PM, Paresh Chandra Rout < >> pareshchan...@iiserb.ac.in> wrote: >> >>> Thank you very much. I will go through your suggestions and let you know >>> . >>> >>> On Fri, Sep 23, 2016 at 3:41 AM, Laurence Marks < >>> l-ma...@northwestern.edu> wrote: >>> >>>> I used your BFO file (some comments later) with the same >>>> anti-ferromagnetic starting point. I can get essentially the same :DIS >>>> values as you have, but I do not get an error. Suggestions: >>>> >>>> 1) Download SRC_mixer from the main Wien2k web page. There might be a >>>> bug that has already been fixed. >>>> 2) Edit mixer.F as I suggested and comment out the W2kinit call. >>>> 3) Change (just for mixer) the compilation options and remove the >>>> -assume buffered_io as this will give more information about the location >>>> in case.scfm and case.outputm. >>>> 4) Remove all the files except BFO.struct (or the other) and >>>> initialize, accepting all changes to the structure. >>>> >>>> ** >>>> Other comments. >>>> >>>> a) You clearly did not accept all the suggestions during init_lapw for >>>> BFO, as it will find that you have a rhombohedral group and use that. For >>>> special cases where you have deliberately created a superstructure (e.g. >>>> for phonons) you want to remain in a low-symmetry group but in general you >>>> should use all the available symmetry. >>>> >>>> b) I do not know how you are creating your structures, but you need to >>>> be careful about the atomic positions unless you are deliberately >>>> perturbing them. It appears that CaRuO3_SP came from Xcrygen, perhaps your >>>> version is not that accurate. You have positions such as "Z=0.2497" >>>> which almost certainly should be 0.25, and axes of 90.01 which I assume >>>> should be 90.0. When I correct these sgroup converts it to Pnma which is >>>> the known structure. >>>> >>>> >>>> >>>> On Thu, Sep 22, 2016 at 11:29 AM, Paresh Chandra Rout < >>>> pareshchan...@iiserb.ac.in> wrote: >>>> >>>>> Hello Sir, >>>>> Here I have attached my case.struct files. >>>>> >>>>> On Thu, Sep 22, 2016 at 8:57 PM, Paresh Chandra Rout < >>>>> pareshchan...@iiserb.ac.in> wrote: >>>>> >>>>>> Yes . It was reproducible when I started runsp_lapw after rm >>>>>> *.broy* . But to check for the actual error I had started from the >>>>>> beginning again. Here, I faced the problem. These calculation were done >>>>>> successfully before. Suddenly, I start facing the problem. I also >>>>>> checked case.clmvalup/dn but there is no NANs. Also, I checked the >>>>>> K-parallelisation in a single node (If I understand it properly ) but >>>>>> facing the same error. >>>>>> >>>>>> K-point parallelisation >>>>>> .machines file >>>>>> # >>>>>> granularity:1 &
Re: [Wien] error in SCF calculation
Hello Sir, I tried with -C option it did not give any further information . The problem still persist but it gave me case.scfm file now. Kind Regards, Paresh On Thu, Sep 22, 2016 at 7:13 PM, Laurence Marks <l-ma...@northwestern.edu> wrote: > Two things: > > a) Attach the struct files (e.g. BFO.struct & CaRuO3_SP.struct) > > b) Send BFO.scf, BFO.scfm and BFO.outputm to my private email (as they may > be too large for the mailing list). > > c) In SRC_mixer, do > cp mixer.F mixer.F_hold > then edit mixer.F and put an "!" at the beginning of the line with > W2kinit, i.e. change it to > > ! CALL W2kinit > > Then just recompile mixer and run again. There may be more information in > the output. > > > On Thu, Sep 22, 2016 at 8:30 AM, Paresh Chandra Rout < > pareshchan...@iiserb.ac.in> wrote: > >> Thank you very much for the reply. >> >> I tried "cat *.error " and got Error in MIXER. >> >> I had already checked by recompiling it as I found the same information >> give by you in mail archive. But that did not work. Here I have mentioned >> the path through which I have compiled my w2k code. >> >> current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback >> -assume buffered_io >> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback >> -assume buffered_io >> current:FFTW_OPT:-DFFTW3 -I/opt/apps/FFTW/fftw-3.3.3-in >> tel-double-mpi/include >> current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/opt/apps/FFTW/fftw-3.3.3-in >> tel-double-mpi/lib >> current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread >> current:DPARALLEL:'-DParallel' >> current:R_LIBS:-mkl -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) >> -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core >> -I/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a -lpthread >> current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 $(R_LIBS) >> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ >> current:MKL_TARGET_ARCH:intel64 >> >> >> It is not about the system that I have mentioned. Same problem I am >> facing with other system also . >> I accept all the necessary changes while running init_lapw instead of >> ignoring them. >> As I was facing the error frequently on a new system, then I went back to >> a system where the calculations were successfully done before, but there >> also I am facing the same error. This is very strange to me. >> >> Kind Regards >> Paresh >> >> >> >> >> On Thu, Sep 22, 2016 at 6:37 PM, Laurence Marks <laurence.ma...@gmail.com >> > wrote: >> >>> Unfortunately it is not possible to work this out using what you sent. >>> Please do >>> >>> 1) cat *.error >>> If any of the files except mixer.error contain information, that means >>> that the error occurred there. You will have to analyze what went wrong. >>> >>> 2) Recompile mixer with -traceback (for ifort) added. I recommend that >>> you always use it. Then retry. >>> >>> N.B. I noticed that for BTFO you used -ec 0.001 -cc 0.1. This >>> level of convergence is not meaningful. In addition, you are using a low >>> symmetry structure. Did you accept all the changes during init_lapw or >>> ignore them? If you ignored them then you struct file may be wrong. >>> >>> --- >>> Professor Laurence Marks >>> "Research is to see what everybody else has seen, and to think what >>> nobody else has thought", Albert Szent-Gyorgi >>> http://www.numis.northwestern.edu >>> Corrosion in 4D http://MURI4D.numis.northwestern.edu >>> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent=CwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=3p6UksUHCl4y9uf-Hv-pLYkqIh72bo_hSEfWULE41FY=5YWz8K8zEqjj6njwz13x9P7bFxI63AgqzdAc-B1fiS0=> >>> Co-Editor, Acta Cryst A >>> >>> >>> On Sep 22, 2016 07:50, "Paresh Chandra Rout" <pareshchan...@iiserb.ac.in> >>> wrote: >>> >>>> Dear w2k users and developers, >>>> >>>> I am facing an error as follows >>>> >>>> error: command WIEN2k_14.2_TGZ/mixer mixer.def failed >>>> >>>> > stop error >>>> >>>> I did not encounter this error before. All my calculation was running >>>> fine >>>
Re: [Wien] SRC_mixer files
Hello Sir, It is giving the same error as usual after following the above procedure . Kind Regards Paresh On Sat, Sep 24, 2016 at 12:43 AM, Laurence Marks <l-ma...@northwestern.edu> wrote: > Please do > cd $WIENROOT/SRC_mixer > mv RegFixed.F RegFixed.F_old > > then cp the attached file to $WIENROOT/SRC_mixer/RegFixed.F and recompile. > Let me know if this solves the problem, it might. If it does not then I > will need to think more. > > * > In addition, please find a sys_admin at your HFC and show them the > contents of the file W2kutils.c and W2kutils.h. These are in SRC_mixer as > well as SRC_lapw[0-2] and a few other places. For some reason the HPC > system is not accepting the arguments. Unfortunately the location of C > includes can vary, and it is hard to impossible to work this out from here. > This is the reason for all the lines in seq-err.txt. If you are fluent in > C you can probably work out what is appropriate for your HPC system. > > On Fri, Sep 23, 2016 at 1:43 PM, Paresh Chandra Rout < > pareshchan...@iiserb.ac.in> wrote: > >> Hello Sir, >> >> Here, I have attached the SRC_mixer.tgz files . Yes, the *seq-err.txt * >> is for the HPC. Also I typed ulimit on the terminal and it showed >> *unlimited.* >> >> >> >> Kind Regards, >> Paresh >> >> > > > -- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu ; Corrosion in 4D: > MURI4D.numis.northwestern.edu > Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > > ___ > 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] error in SCF calculation
Dear w2k users and developers, I am facing an error as follows error: command WIEN2k_14.2_TGZ/mixer mixer.def failed > stop error I did not encounter this error before. All my calculation was running fine with this version of wien2k . I tried to run single point calculation on three different system, but in all cases I am getting the same error as above just after the scf cycle-3. I have attached my case.dayfile for different system. Any help to resolve this issue would be highly appreciated . Kind Regards, Paresh Chandra Rout Research Scholar Indian institute of Science Education and Research Bhopal BFO.dayfile Description: Binary data CaRuO3_SP.dayfile Description: Binary data mixer.def 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] error in SCF calculation
Yes . It was reproducible when I started runsp_lapw after rm *.broy* . But to check for the actual error I had started from the beginning again. Here, I faced the problem. These calculation were done successfully before. Suddenly, I start facing the problem. I also checked case.clmvalup/dn but there is no NANs. Also, I checked the K-parallelisation in a single node (If I understand it properly ) but facing the same error. K-point parallelisation .machines file # granularity:1 1:n66:1 1:n66:1 1:n66:1 1:n66:1 1:n66:1 1:n66:1 1:n66:1 1:n66:1 1:n66:1 1:n66:1 1:n66:1 1:n66:1 1:n66:1 1:n66:1 1:n66:1 1:n66:1 extrafine:1 Is this ok for k-point parallelisation. On Thu, Sep 22, 2016 at 7:42 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > It happened in cycle 2 or 3 for the 2 examples ! > > Is this reproducible when you start another runsp_lapw after > > rm *.broy* > > - > > Is it reproducible when using only k-parallel setup, but no mpi ?? > > > > Examine case.clmvalup/dn if you see any NANs in this file. > > > > > On 09/22/2016 02:50 PM, Paresh Chandra Rout wrote: > >> Dear w2k users and developers, >> >> I am facing an error as follows >> >> error: command WIEN2k_14.2_TGZ/mixer mixer.def failed >> >> stop error >>> >> >> I did not encounter this error before. All my calculation was running fine >> with this version of wien2k . I tried to run single point calculation on >> three >> different system, but in all cases I am getting the same error as above >> just after the scf cycle-3. I have attached my case.dayfile for >> different system. Any help to resolve this issue would be highly >> appreciated . >> >> Kind Regards, >> Paresh Chandra Rout >> Research Scholar >> Indian institute of Science Education and Research Bhopal >> >> >> >> ___ >> 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/wi >> e...@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.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -- > > ___ > 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/wi > e...@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] Error in LAPW1
Dear all, I am facing an error while running calculation just after LAPW0 . I tried to solve the error but couldn't do it. Any help would be highly appreciated . The error message is as follows. ** LAPW1 crashed! 1.644u 8.634s 12:10.23 1.4% 0+0k 16072+352io 66pf+0w error: command /opt/apps/wien2k/14.0/lapw1cpara -up -c uplapw1.def failed > stop error Kind Regards, Paresh Chandra Rout Research Scholar IISERB India ___ 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] error in SCF calculation
Hello Sir, Here I have attached my case.struct files. On Thu, Sep 22, 2016 at 8:57 PM, Paresh Chandra Rout < pareshchan...@iiserb.ac.in> wrote: > Yes . It was reproducible when I started runsp_lapw after rm *.broy* . But > to check for the actual error I had started from the beginning again. Here, > I faced the problem. These calculation were done successfully before. > Suddenly, I start facing the problem. I also checked case.clmvalup/dn but > there is no NANs. Also, I checked the K-parallelisation in a single node > (If I understand it properly ) but facing the same error. > > K-point parallelisation > .machines file > # > granularity:1 > 1:n66:1 > 1:n66:1 > 1:n66:1 > 1:n66:1 > 1:n66:1 > 1:n66:1 > 1:n66:1 > 1:n66:1 > 1:n66:1 > 1:n66:1 > 1:n66:1 > 1:n66:1 > 1:n66:1 > 1:n66:1 > 1:n66:1 > 1:n66:1 > extrafine:1 > > Is this ok for k-point parallelisation. > > On Thu, Sep 22, 2016 at 7:42 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at > > wrote: > >> It happened in cycle 2 or 3 for the 2 examples ! >> >> Is this reproducible when you start another runsp_lapw after >> >> rm *.broy* >> >> - >> >> Is it reproducible when using only k-parallel setup, but no mpi ?? >> >> >> >> Examine case.clmvalup/dn if you see any NANs in this file. >> >> >> >> >> On 09/22/2016 02:50 PM, Paresh Chandra Rout wrote: >> >>> Dear w2k users and developers, >>> >>> I am facing an error as follows >>> >>> error: command WIEN2k_14.2_TGZ/mixer mixer.def failed >>> >>> stop error >>>> >>> >>> I did not encounter this error before. All my calculation was running >>> fine >>> with this version of wien2k . I tried to run single point calculation on >>> three >>> different system, but in all cases I am getting the same error as above >>> just after the scf cycle-3. I have attached my case.dayfile for >>> different system. Any help to resolve this issue would be highly >>> appreciated . >>> >>> Kind Regards, >>> Paresh Chandra Rout >>> Research Scholar >>> Indian institute of Science Education and Research Bhopal >>> >>> >>> >>> ___ >>> 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/wi >>> e...@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.atWIEN2k: http://www.wien2k.at >> WWW: http://www.imc.tuwien.ac.at/TC_Blaha >> >> -- >> >> ___ >> 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/wi >> e...@zeus.theochem.tuwien.ac.at/index.html >> > > CaRuO3_SP.struct Description: Binary data BFO.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
[Wien] Mixer Error
Dear Prof. L. Marks, I tried a lot with our HPC administrator to resolve the *mixer* *error* problem but could not resolve the issue. Our HPC administrator want to know what could be the reason for the warning message that I am getting in error.file as " * ulimit: stack size: cannot modify limit: Operation not permitted" and* *"setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument*" . While ulimit is already set to unlimited for all the nodes. Could you give me some suggestions to sort out the problem so that I can convey it to our HPC admin. Kind Regards, Paresh ___ 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] Parallel LAPW1 Error
Dear wien2k users and developers, I am facing an LAPW1 error while doing single point calculation. While initialize my calculation interactively I encounter with small G-max warning so I increased it to higher value. As the lapw1 crashed again and again at the very first step so I initialize the calculation by constructing the case.struct file using GUI but faced the same error. I have attached error files and case.struct files below. Any suggestions regarding the above mentioned error would be highly appreciated. Kind Regards, Paresh Chandra Rout Graduate student Indian Institute of Science Education and Research Bhopal ___ 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
