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
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
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
Re: [Wien] Error in spin orbit coupling calculation
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 mailto: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 mailto:l...@ftiudm.ru, lyuk...@mail.ru mailto:lyuk...@mail.ru (office) lyuk...@gmail.com mailto: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
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 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
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 ___ 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
