[Wien] a question about the conversion from hexgonal structure to rhombohedral one
Dear all, I have to transform the boracite structure in hexgonal symmetry to its equivalent structure in rhombohedral symmetry (space group 161, R3c), otherwise init_lapw will give extremely small RMT for B and O atoms. However, after running x hex2rhomb for the conversion, it seems to only calculate the atomic coordinates in rhombohedral system from original hexgonal ones, but the unit cell parameters were not changed at all. So my question is: how can I also change the unit cell? Thanks! Bing ___ 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] why the extremely small RMT occurs in the unit cell?
Dear Peter, Many thanks! Best wishes, Bing On Tue, 9/23/14, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: Subject: Re: [Wien] why the extremely small RMT occurs in the unit cell? To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Tuesday, September 23, 2014, 1:42 PM This is a rhombohedral structure !!! The most common problems are: For Lattice parameters you need to specify the HEXAGONAL a,a,c atomic coordinates you need to put them in RHOMBOHEDRAL coordinates You won't find this information in a single exp. paper, because nobody mixes the information like that. Read the UG how to convert from H to R coordinates. Just count the number of atoms in your cell. For instance I see 6 Zn atoms 6 Cl atoms, ... so this can hardly make Zn3 B7O13 Cl1 and similar for B and O Am 22.09.2014 18:17, schrieb Bing Zhou: Dear all, I am puzzled by the extremely small RMT in the following unit cell, did I do something wrong? could you please check the case.struct and help me out? Thanks! Bing Mi et al, Zn3B7O13Cl R LATTICE,NONEQUIV.ATOMS: 10161_R3c MODE OF CALC=RELA unit=bohr 16.133071 16.133071 39.624719 90.00 90.00120.00 ATOM -1: X=0.14634999 Y=0.29415000 Z=0.3270 MULT= 6 ISPLIT= 8 ATOM -1:X= 0.29415000 Y=0.3270 Z=0.14634999 ATOM -1:X= 0.64634999 Y=0.8270 Z=0.79415000 ATOM -1:X= 0.3270 Y=0.14634999 Z=0.29415000 ATOM -1:X= 0.8270 Y=0.79415000 Z=0.64634999 ATOM -1:X= 0.79415000 Y=0.64634999 Z=0.8270 Zn NPT= 781 R0=0.5000 RMT= 1.3400 Z: 30.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0. Z=0.2667 MULT= 6 ISPLIT= 8 ATOM -2:X= 0. Y=0.2667 Z=0. ATOM -2:X= 0.5000 Y=0.7667 Z=0.5000 ATOM -2:X= 0.2667 Y=0. Z=0. ATOM -2:X= 0.7667 Y=0.5000 Z=0.5000 ATOM -2:X= 0.5000 Y=0.5000 Z=0.7667 Cl NPT= 781 R0=0.0001 RMT= 1.2200 Z: 17.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.16450001 Y=0.8347 Z=0.0831 MULT= 6 ISPLIT= 8 ATOM -3:X= 0.8347 Y=0.0831 Z=0.16450001 ATOM -3:X= 0.66450001 Y=0.5831 Z=0.3347 ATOM -3:X= 0.0831 Y=0.16450001 Z=0.8347 ATOM -3:X= 0.5831 Y=0.3347 Z=0.66450001 ATOM -3:X= 0.3347 Y=0.66450001 Z=0.5831 B NPT= 781 R0=0.0001 RMT= 0.3700 Z: 5.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.10220001 Y=0.8975 Z=0.9712 MULT= 6 ISPLIT= 8 ATOM -4:X= 0.8975 Y=0.9712 Z=0.10220001 ATOM -4:X= 0.60220001 Y=0.4712 Z=0.3975 ATOM -4:X= 0.9712 Y=0.10220001 Z=0.8975 ATOM -4:X= 0.4712 Y=0.3975 Z=0.60220001 ATOM -4:X= 0.3975 Y=0.60220001 Z=0.4712 B NPT= 781 R0=0.0001 RMT= 0.3700 Z: 5.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0. Y=0. Z=0.1017 MULT= 6 ISPLIT= 8 ATOM -5:X= 0. Y=0.1017 Z=0. ATOM -5:X= 0.5000 Y=0.6017 Z=0.5000 ATOM -5:X= 0.1017 Y=0. Z=0. ATOM -5:X= 0.6017 Y=0.5000 Z=0.5000 ATOM -5:X= 0.5000 Y=0.5000 Z=0.6017 B NPT= 781 R0=0.0001 RMT= 0.3700 Z: 5.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0. Y=0. Z=0.9891 MULT= 6 ISPLIT= 8 ATOM -6:X= 0. Y=0.9891 Z=0. ATOM -6:X= 0.5000 Y=0.4891 Z=0.5000 ATOM -6:X= 0.9891 Y=0. Z=0. ATOM -6:X= 0.4891 Y=0.5000 Z=0.5000 ATOM -6:X= 0.5000 Y=0.5000 Z=0.4891 O NPT= 781 R0=0.0001 RMT= 0.0900 Z: 8.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0.8396 Y=0.9997 Z=0.1050 MULT= 6 ISPLIT= 8 ATOM -7:X= 0.9997 Y=0.1050 Z=0.8396 ATOM -7:X= 0.3396 Y=0.6050 Z=0.4997 ATOM -7:X= 0.1050 Y
[Wien] the current integration for NMR calculation failed
Dear all, The current integration for NMR calculation of boric acid kept failed with the following information, how can I fix it? Thank you in advance! Bing EXECUTING: /global/software/wien2k-13-2/bin/nmrc -case boric-acid -mode current-green -scratch /scratch/ -noco *** glibc detected *** /global/software/wien2k-13-2/bin/nmrc: realloc(): invalid pointer: 0x0124e7b0 *** === Backtrace: = /lib64/libc.so.6[0x36e9076166] /lib64/libc.so.6(realloc+0x2e2)[0x36e907bfd2] /global/software/wien2k-13-2/bin/nmrc[0x4d3406] /global/software/wien2k-13-2/bin/nmrc[0x4ad6ff] /global/software/wien2k-13-2/bin/nmrc[0x4c5bc4] /global/software/wien2k-13-2/bin/nmrc[0x42ae0a] /global/software/wien2k-13-2/bin/nmrc[0x446625] /global/software/wien2k-13-2/bin/nmrc[0x40ff92] /global/software/wien2k-13-2/bin/nmrc[0x402cac] /lib64/libc.so.6(__libc_start_main+0xfd)[0x36e901ed1d] /global/software/wien2k-13-2/bin/nmrc[0x402ba9] === Memory map: 0040-005ae000 r-xp 00:15 33556202 /global/software/wien2k-13-2/bin/nmrc 007ae000-007c7000 rw-p 001ae000 00:15 33556202 /global/software/wien2k-13-2/bin/nmrc 007c7000-007fe000 rw-p 00:00 0 01204000-01268000 rw-p 00:00 0 [heap] 36e880-36e882 r-xp 08:03 523695 /lib64/ld-2.12.so 36e8a1f000-36e8a2 r--p 0001f000 08:03 523695 /lib64/ld-2.12.so 36e8a2-36e8a21000 rw-p 0002 08:03 523695 /lib64/ld-2.12.so 36e8a21000-36e8a22000 rw-p 00:00 0 36e8c0-36e8c83000 r-xp 08:03 523713 /lib64/libm-2.12.so 36e8c83000-36e8e82000 ---p 00083000 08:03 523713 /lib64/libm-2.12.so 36e8e82000-36e8e83000 r--p 00082000 08:03 523713 /lib64/libm-2.12.so 36e8e83000-36e8e84000 rw-p 00083000 08:03 523713 /lib64/libm-2.12.so 36e900-36e918b000 r-xp 08:03 523696 /lib64/libc-2.12.so 36e918b000-36e938a000 ---p 0018b000 08:03 523696 /lib64/libc-2.12.so 36e938a000-36e938e000 r--p 0018a000 08:03 523696 /lib64/libc-2.12.so 36e938e000-36e938f000 rw-p 0018e000 08:03 523696 /lib64/libc-2.12.so 36e938f000-36e9394000 rw-p 00:00 0 36e940-36e9402000 r-xp 08:03 523702 /lib64/libdl-2.12.so 36e9402000-36e9602000 ---p 2000 08:03 523702 /lib64/libdl-2.12.so 36e9602000-36e9603000 r--p 2000 08:03 523702 /lib64/libdl-2.12.so 36e9603000-36e9604000 rw-p 3000 08:03 523702 /lib64/libdl-2.12.so 36e980-36e9817000 r-xp 08:03 523697 /lib64/libpthread-2.12.so 36e9817000-36e9a17000 ---p 00017000 08:03 523697 /lib64/libpthread-2.12.so 36e9a17000-36e9a18000 r--p 00017000 08:03 523697 /lib64/libpthread-2.12.so 36e9a18000-36e9a19000 rw-p 00018000 08:03 523697 /lib64/libpthread-2.12.so 36e9a19000-36e9a1d000 rw-p 00:00 0 36ea80-36ea816000 r-xp 08:03 523726 /lib64/libgcc_s-4.4.7-20120601.so.1 36ea816000-36eaa15000 ---p 00016000 08:03 523726 /lib64/libgcc_s-4.4.7-20120601.so.1 36eaa15000-36eaa16000 rw-p 00015000 08:03 523726 /lib64/libgcc_s-4.4.7-20120601.so.1 2b1aaeb9f000-2b1aaeba1000 rw-p 00:00 0 2b1aaeba1000-2b1aaed36000 r-xp 00:15 23068700 /global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2 2b1aaed36000-2b1aaef36000 ---p 00195000 00:15 23068700 /global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2 2b1aaef36000-2b1aaef42000 rw-p 00195000 00:15 23068700 /global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2 2b1aaef42000-2b1aaf514000 r-xp 00:15 20979783 /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_lp64.so 2b1aaf514000-2b1aaf714000 ---p 005d2000 00:15 20979783 /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_lp64.so 2b1aaf714000-2b1aaf723000 rw-p 005d2000 00:15 20979783 /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_lp64.so 2b1aaf723000-2b1aaf728000 rw-p 00:00 0 2b1aaf728000-2b1ab044c000 r-xp 00:15 20979787 /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_thread.so 2b1ab044c000-2b1ab064c000 ---p 00d24000 00:15 20979787 /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_thread.so 2b1ab064c000-2b1ab07a4000 rw-p 00d24000 00:15 20979787
Re: [Wien] how to remedy LAPW2: semicore band-ranges too large?
Many thanks! On Sun, 8/31/14, Gavin Abo gs...@crimson.ua.edu wrote: Subject: Re: [Wien] how to remedy LAPW2: semicore band-ranges too large? To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Sunday, August 31, 2014, 11:27 AM See: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10561.html On 8/30/2014 9:14 PM, Bing Zhou wrote: Dear all, The run_lapw failed with the following error message as: LAPW2: semicore band-ranges too large (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error stop error Could you please help with solving it? thank you in advance! Bing ___ 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] how to remedy LAPW2: semicore band-ranges too large?
Dear all, The mail-archive webpage http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10561.html; seems not to work, so I changed -6.0 with -4.0 for core window limit, now run_lapw is running now. My question is if such a change is reasonable? Thanks! Bing On Sun, 8/31/14, Gavin Abo gs...@crimson.ua.edu wrote: Subject: Re: [Wien] how to remedy LAPW2: semicore band-ranges too large? To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Sunday, August 31, 2014, 11:27 AM See: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10561.html On 8/30/2014 9:14 PM, Bing Zhou wrote: Dear all, The run_lapw failed with the following error message as: LAPW2: semicore band-ranges too large (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error stop error Could you please help with solving it? thank you in advance! Bing ___ 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] questions about Fermi Energy for insulator such as borate minerals
Dear all, I am not familar with the basic physical concept of Fermi Energy due to my background, could you please help me with the following questions: 1. Fermi Energy results are listed in case.scf? 2. Fermi Energy is same for a borate mineral (insulator), or it changes according to the type of atoms in the structure (say O, B, Ca, K, Na)? 3. Fermi Energy is usually around 0.0 Ry for an insulator mineral? 4. Fermi Energy can be shown on DOS map? Thank you in advance! Bing ___ 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] questions about Fermi Energy for insulator such as borate minerals
Dear all, I am not familar with the basic physical concept of Fermi Energy due to my background, could you please help me with the following questions: 1. Fermi Energy results are listed in case.scf? 2. Fermi Energy is same for a borate mineral (insulator), or it changes according to the type of atoms in the structure (say O, B, Ca, K, Na)? 3. Fermi Energy is usually around 0.0 Ry for an insulator mineral? 4. Fermi Energy can be shown on DOS map? Thank you in advance! Bing ___ 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] will the unit cell parameters affect NMR shielding significantly?
Dear all, Some of the fractional atomic coordinates in my borate mineral of proberite are substantially changed by geometry optimization, thus, given some large changes in the geometry, should I run unit cell optimization as well? will the unit cell parameters affect NMR shielding significantly? Best wishes, Bing ___ 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 messages from running LAPW2
Dear all, It seems I encountered LAPW2 problems whenever I run run_lapw or x_nmr_lapw, I listed the error messages as below, could you please help me out? Thank you in advance! 1. error message after running x_nmr_lapw: 1 symmetry operations without inversion NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) length of reciprocal lattice vectors: 0.268 0.356 0.400 0.797 1.056 1.187 Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) 1 k-points generated, ndiv= 1 1 1 KGEN ENDS 0.000u 0.003s 0:01.29 0.0% 0+0k 1864+40io 1pf+0w rm: cannot remove `nmr_testvec/nmr_testvec.energydn': No such file or directory rm: cannot remove `nmr_testvec': Directory not empty mkdir: cannot create directory `nmr_testvec': File exists _nb in dscgst.F 640 128 LAPW1 END 4380.751u 5.255s 1:13:07.09 99.9% 0+0k 0+2688640io 0pf+0w LAPW2 - Error. Check file lapw2.error 0.004u 0.005s 0:01.15 0.0% 0+0k 0+8io 0pf+0w EXECUTING: /global/software/wien2k-13-2/bin/nmr -case howlite-orig -mode testval -ietest 100 -scratch /scratch/ forrtl: severe (24): end-of-file during read, unit 21, file /global/scratch/umbingz/howlite-orig/nmr_testvec/nmr_testvec.weigh Image PCRoutineLineSource nmr0053D38A Unknown Unknown Unknown nmr0053BE86 Unknown Unknown Unknown nmr004EE990 Unknown Unknown Unknown nmr004A8E7F Unknown Unknown Unknown nmr004A8387 Unknown Unknown Unknown nmr004C5F69 Unknown Unknown Unknown nmr00429E24 read_weigh1_ 18 read_weigh.f nmr0045D315 make_vectest_ 39 make_vectest.f nmr0040FF13 MAIN__ 23 nmr.f nmr00402CAC Unknown Unknown Unknown libc.so.6 0036E901ED1D Unknown Unknown Unknown nmr00402BA9 Unknown Unknown Unknown stop error 2. error message after running run_lapw: inderite-1976.broyd* files present ! You did not save_lapw a previous clculation. You have 60 seconds to kill this job ( ^C or kill 19132 ) or the script will rm *.broyd* and continue (use -NI to avoid automatic rm) LAPW0 END LAPW1 END LAPW2 - Error. Check file lapw2.error stop error ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] a quick question about MKL
Dear all, I downloaded the latest version of WIEN2k, and the HPC system admistrator is compiling it for me, he asked me a question about MKL as which version of MKL is it better to build against, ILP64 or LP64? , which I do not understand at all, could you please help me out? Thank you in advance! Bing ___ 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 message occurred in excuting current integration
Dear all, I run nmr calcualtions for a borate mineral of probertite using the latest version of NMR module, however, I encoutered the following error message although I still got the NMR integration results. I am wondering if I can ignore these error messages, or I should fix it and run nmr calculations again? EXECUTING: /global/software/wien2k-13-1/bin/nmr -case probertite-opt-DOS -mode current-green -scratch /scratch/ -noco MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . MKL ERROR: Parameter 3 was incorrect on entry to ZGEMM . ___ 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] new version of WIEN2k with update NMR code
Dear all, I would calculate NMR CSA for my minerals, but it is said the original version may not give accurate CSA results, so I downloaded the latest version of WIEN2k on the WIEN2k webpage and have it compiled. However, the technician found the new VERSION string is still Wien2k/13 (not WIEN2k/14) and both WIEN2k tar files have exactly same size (28860K), so he is wondering if the latest version and the previous one are exactly the same. Any comments, suggestions are highly appreciated! Best wishes, Bing On Mon, 3/10/14, Robert Laskowski rol...@ihpc.a-star.edu.sg wrote: Subject: Re: [Wien] Graphite NMR chemical shifts To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Monday, March 10, 2014, 10:07 AM Hi, if you have metalic case use x_nmr -metal, and TEMP fermi method in in2 (for TETRA Fermi level is incorrect in weight files), You may play with -kbT obtion for x_nmr (temperature smearing). This may help, however, metals are difficult to converge. regards Robert On 10 March 2014 PM 6:21:34 Jose Barquera wrote: Dear Wien2k users, I have calculated NMR chemical shifts for several crystals and I have not had any problem but in the case of graphite something is going wrong. The chemical shift it is not converging with the number of k points. The value of the chemical shift goes up and down and in some cases it just explode. For example: with 33 x 33 x 10 k points the values is 4896 ppm while with 26 x 26 x 8 k points the value is 44 ppm what it is closer to the expected value. I had used 12 (72 x 72 x 22) k points and it still not converge. I had notice that depending in the number of k points some times it converge to a insulator configuration and sometimes to a metallic one. When it converge to an insulator configuration the chemical shift is closer to the experimental value. I am using PBE functional but I have also try PBEsol and TPSS without success. Any idea in what could be the problem? Thanks kind regards Jose ___ 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 -- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High Performance Computing, A*STAR 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632 Tel(Off): +65. 64191493 Fax: +65. 64632536 = ___ 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] new version of WIEN2k with update NMR code
many thanks! best wishes! On Thu, 3/20/14, Gavin Abo gs...@crimson.ua.edu wrote: Subject: Re: [Wien] new version of WIEN2k with update NMR code To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Thursday, March 20, 2014, 10:48 PM The latest Wien2k source file (WIEN2k_13.tar) on the website is 13.1 with the problematic NMR package. You have to download just the individual NMR source file (SRC_nmr.tar.gz) and apply it to Wien2k 13.1. It was already mentioned how to install it at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10108.html On 3/20/2014 8:26 PM, Bing Zhou wrote: Dear all, I would calculate NMR CSA for my minerals, but it is said the original version may not give accurate CSA results, so I downloaded the latest version of WIEN2k on the WIEN2k webpage and have it compiled. However, the technician found the new VERSION string is still Wien2k/13 (not WIEN2k/14) and both WIEN2k tar files have exactly same size (28860K), so he is wondering if the latest version and the previous one are exactly the same. Any comments, suggestions are highly appreciated! Best wishes, Bing ___ 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] may I run two x_nmr_lapw jobs for two different crystals at the same time?
Dear all, In order to speed up the NMR calculations for crystals, may I run two x_nmr_lapw jobs for two crystal structures at the same root directory? Many thanks for your attention and instructions, suggestions, comments. Best wishes, Bing ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] NMR calculations failed
Dear Peter, Many thanks！ Regards, Bing On Mon, 1/27/14, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: Subject: Re: [Wien] NMR calculations failed To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Monday, January 27, 2014, 4:14 AM Dear users, Robert has further developed the NMR module (and it is constantly further improved, eg. to allow Knight shift calculations). For these reasons, the version on the net is still the original (old) WIEN2k_13 version, where we know that they contain certain bugs (anisotropy,...) and inaccuracies (suszeptibilities). I'll try to bring up a temporary version as soon as possible, which has fixed all know problems. Eventually without much documentation I'll announce it in the mailing list once it is updated. On 01/27/2014 08:58 AM, Robert Laskowski wrote: Hi, I would advice to update the SRC_NMR. Such things like that should be gone in the current version. regards Robert On 27 January 2014 PM 3:50:53 Gavin Abo wrote: It may or may not be related to the problem, but it looks like after it prints the line k-point 1 ... done, timings (fopv, cs,ci, tot): 4935.04 359.16 111.30 5407.25 in SRC_nmr/make_current.frc of Wien2k 13.1, it has the following two lines (201 and 203) deallocate(weigh,evec,gvec,ene) totmemcon=totmemcon-size(evec)*rcmemfac-size(gvec)*imemfac These lines run just fine (at least on my system) with gfortran and ifort. However, it seems strange to me that evec and gvec are being used after they have just been deallocated. On 1/24/2014 12:02 AM, Bing Zhou wrote: Dear all, I can run x_nmr_lapw successfully, however, after run x_nmr_lapw -noinit -emin -0.45 -emax 0.0033, it crashed and I encountered the following error, could you please help me fix it? Thank you in advance! Bing EXECUTING: /global/software/wien2k-13/bin/nmr -case probertite-opt-DOS -mode current -green -emin -0.45 -emax 0.0033 -nocore -scratch /scratch/ -noco k-point 1 ... done, timings (fopv, cs,ci, tot): 4935.04 359.16 111.30 5407.25 *** glibc detected *** /global/software/wien2k-13/bin/nmr: double free or corruption (!prev): 0x00cd4e90 *** === Backtrace: = /lib64/libc.so.6[0x3df14760e6] /lib64/libc.so.6[0x3df1478c13] /global/software/wien2k-13/bin/nmr[0x4cab2c] /global/software/wien2k-13/bin/nmr[0x473870] /global/software/wien2k-13/bin/nmr[0x46970b] /global/software/wien2k-13/bin/nmr[0x4454b0] /global/software/wien2k-13/bin/nmr[0x410c7f] /global/software/wien2k-13/bin/nmr[0x403b2c] /lib64/libc.so.6(__libc_start_main+0xfd)[0x3df141ecdd] /global/software/wien2k-13/bin/nmr[0x403a29] === Memory map: 0040-005a3000 r-xp 00:14 72801963 /global/software/wien2k-13/bin/nmr 007a3000-007ba000 rw-p 001a3000 00:14 72801963 /global/software/wien2k-13/bin/nmr 007ba000-007f1000 rw-p 00:00 0 00c9a000-06f33000 rw-p 00:00 0 [heap] 3df0c0-3df0c2 r-xp 08:03 1057202 /lib64/ld-2.12.so 3df0e1f000-3df0e2 r--p 0001f000 08:03 1057202 /lib64/ld-2.12.so 3df0e2-3df0e21000 rw-p 0002 08:03 1057202 /lib64/ld-2.12.so 3df0e21000-3df0e22000 rw-p 00:00 0 3df100-3df1083000 r-xp 08:03 1057234 /lib64/libm-2.12.so 3df1083000-3df1282000 ---p 00083000 08:03 1057234 /lib64/libm-2.12.so 3df1282000-3df1283000 r--p 00082000 08:03 1057234 /lib64/libm-2.12.so 3df1283000-3df1284000 rw-p 00083000 08:03 1057234 /lib64/libm-2.12.so 3df140-3df158a000 r-xp 08:03 1057203 /lib64/libc-2.12.so 3df158a000-3df1789000 ---p 0018a000 08:03 1057203 /lib64/libc-2.12.so 3df1789000-3df178d000 r--p 00189000 08:03 1057203 /lib64/libc-2.12.so 3df178d000-3df178e000 rw-p 0018d000 08:03 1057203 /lib64/libc-2.12.so 3df178e000-3df1793000 rw-p 00:00 0 3df180-3df1802000 r-xp 08:03 1057209 /lib64/libdl-2.12.so 3df1802000-3df1a02000 ---p 2000 08:03 1057209 /lib64/libdl-2.12.so 3df1a02000-3df1a03000 r--p 2000 08:03 1057209 /lib64/libdl-2.12.so 3df1a03000-3df1a04000 rw-p 3000 08:03 1057209 /lib64/libdl-2.12.so 3df1c0-3df1c17000 r-xp 08:03 1057204 /lib64/libpthread-2.12.so 3df1c17000-3df1e17000 ---p 00017000 08:03 1057204 /lib64/libpthread-2.12.so 3df1e17000-3df1e18000 r--p 00017000 08:03 1057204 /lib64/libpthread-2.12.so 3df1e18000-3df1e19000 rw-p 00018000 08:03 1057204 /lib64
Re: [Wien] NMR calculations failed
Hi Robert, Many thanks! I will check that and keep you informed. Have a good day! Bing On Fri, 1/24/14, Robert Laskowski rol...@ihpc.a-star.edu.sg wrote: Subject: Re: [Wien] NMR calculations failed To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Friday, January 24, 2014, 8:49 AM Hi, hard to say anything with this output. an you recompile with -check and see how it runs. regards Robert On 24 January 2014 PM 3:02:12 Bing Zhou wrote: Dear all, I can run x_nmr_lapw successfully, however, after run x_nmr_lapw -noinit -emin -0.45 -emax 0.0033, it crashed and I encountered the following error, could you please help me fix it? Thank you in advance! Bing EXECUTING: /global/software/wien2k-13/bin/nmr -case probertite-opt-DOS -mode current -green -emin -0.45 -emax 0.0033 -nocore -scratch /scratch/ -noco k-point 1 ... done, timings (fopv, cs,ci, tot): 4935.04 359.16 111.30 5407.25 *** glibc detected *** /global/software/wien2k-13/bin/nmr: double free or corruption (!prev): 0x00cd4e90 *** === Backtrace: = /lib64/libc.so.6[0x3df14760e6] /lib64/libc.so.6[0x3df1478c13] /global/software/wien2k-13/bin/nmr[0x4cab2c] /global/software/wien2k-13/bin/nmr[0x473870] /global/software/wien2k-13/bin/nmr[0x46970b] /global/software/wien2k-13/bin/nmr[0x4454b0] /global/software/wien2k-13/bin/nmr[0x410c7f] /global/software/wien2k-13/bin/nmr[0x403b2c] /lib64/libc.so.6(__libc_start_main+0xfd)[0x3df141ecdd] /global/software/wien2k-13/bin/nmr[0x403a29] === Memory map: 0040-005a3000 r-xp 00:14 72801963 /global/software/wien2k-13/bin/nmr 007a3000-007ba000 rw-p 001a3000 00:14 72801963 /global/software/wien2k-13/bin/nmr 007ba000-007f1000 rw-p 00:00 0 00c9a000-06f33000 rw-p 00:00 0 [heap] 3df0c0-3df0c2 r-xp 08:03 1057202 /lib64/ld-2.12.so 3df0e1f000-3df0e2 r--p 0001f000 08:03 1057202 /lib64/ld-2.12.so 3df0e2-3df0e21000 rw-p 0002 08:03 1057202 /lib64/ld-2.12.so 3df0e21000-3df0e22000 rw-p 00:00 0 3df100-3df1083000 r-xp 08:03 1057234 /lib64/libm-2.12.so 3df1083000-3df1282000 ---p 00083000 08:03 1057234 /lib64/libm-2.12.so 3df1282000-3df1283000 r--p 00082000 08:03 1057234 /lib64/libm-2.12.so 3df1283000-3df1284000 rw-p 00083000 08:03 1057234 /lib64/libm-2.12.so 3df140-3df158a000 r-xp 08:03 1057203 /lib64/libc-2.12.so 3df158a000-3df1789000 ---p 0018a000 08:03 1057203 /lib64/libc-2.12.so 3df1789000-3df178d000 r--p 00189000 08:03 1057203 /lib64/libc-2.12.so 3df178d000-3df178e000 rw-p 0018d000 08:03 1057203 /lib64/libc-2.12.so 3df178e000-3df1793000 rw-p 00:00 0 3df180-3df1802000 r-xp 08:03 1057209 /lib64/libdl-2.12.so 3df1802000-3df1a02000 ---p 2000 08:03 1057209 /lib64/libdl-2.12.so 3df1a02000-3df1a03000 r--p 2000 08:03 1057209 /lib64/libdl-2.12.so 3df1a03000-3df1a04000 rw-p 3000 08:03 1057209 /lib64/libdl-2.12.so 3df1c0-3df1c17000 r-xp 08:03 1057204 /lib64/libpthread-2.12.so 3df1c17000-3df1e17000 ---p 00017000 08:03 1057204 /lib64/libpthread-2.12.so 3df1e17000-3df1e18000 r--p 00017000 08:03 1057204 /lib64/libpthread-2.12.so 3df1e18000-3df1e19000 rw-p 00018000 08:03 1057204 /lib64/libpthread-2.12.so 3df1e19000-3df1e1d000 rw-p 00:00 0 3df2c0-3df2c16000 r-xp 08:03 1057222 /lib64/libgcc_s-4.4.7-20120601.so.1 3df2c16000-3df2e15000 ---p 00016000 08:03 1057222 /lib64/libgcc_s-4.4.7-20120601.so.1 3df2e15000-3df2e16000 rw-p 00015000 08:03 1057222 /lib64/libgcc_s-4.4.7-20120601.so.1 2ae753c21000-2ae753c23000 rw-p 00:00 0 2ae753c23000-2ae753db8000 r-xp 00:14 51680799 /global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2 2ae753db8000-2ae753fb8000 ---p 00195000 00:14 51680799 /global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2 2ae753fb8000-2ae753fc4000 rw-p 00195000 00:14 51680799 /global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2 2ae753fc4000-2ae754596000 r-xp 00:14 53747059 /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libm kl_intel_ lp64.so 2ae754596000-2ae754796000 ---p 005d2000 00:14 53747059 /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libm kl_intel_ lp64.so 2ae754796000-2ae7547a5000 rw-p 005d2000 00:14 53747059 /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libm kl_intel_ lp64.so
[Wien] NMR calculations failed
Dear all, I can run x_nmr_lapw successfully, however, after run x_nmr_lapw -noinit -emin -0.45 -emax 0.0033, it crashed and I encountered the following error, could you please help me fix it? Thank you in advance! Bing EXECUTING: /global/software/wien2k-13/bin/nmr -case probertite-opt-DOS -mode current-green-emin -0.45 -emax 0.0033 -nocore -scratch /scratch/ -noco k-point1 ... done, timings (fopv, cs,ci, tot): 4935.04359.16 111.30 5407.25 *** glibc detected *** /global/software/wien2k-13/bin/nmr: double free or corruption (!prev): 0x00cd4e90 *** === Backtrace: = /lib64/libc.so.6[0x3df14760e6] /lib64/libc.so.6[0x3df1478c13] /global/software/wien2k-13/bin/nmr[0x4cab2c] /global/software/wien2k-13/bin/nmr[0x473870] /global/software/wien2k-13/bin/nmr[0x46970b] /global/software/wien2k-13/bin/nmr[0x4454b0] /global/software/wien2k-13/bin/nmr[0x410c7f] /global/software/wien2k-13/bin/nmr[0x403b2c] /lib64/libc.so.6(__libc_start_main+0xfd)[0x3df141ecdd] /global/software/wien2k-13/bin/nmr[0x403a29] === Memory map: 0040-005a3000 r-xp 00:14 72801963 /global/software/wien2k-13/bin/nmr 007a3000-007ba000 rw-p 001a3000 00:14 72801963 /global/software/wien2k-13/bin/nmr 007ba000-007f1000 rw-p 00:00 0 00c9a000-06f33000 rw-p 00:00 0 [heap] 3df0c0-3df0c2 r-xp 08:03 1057202 /lib64/ld-2.12.so 3df0e1f000-3df0e2 r--p 0001f000 08:03 1057202 /lib64/ld-2.12.so 3df0e2-3df0e21000 rw-p 0002 08:03 1057202 /lib64/ld-2.12.so 3df0e21000-3df0e22000 rw-p 00:00 0 3df100-3df1083000 r-xp 08:03 1057234 /lib64/libm-2.12.so 3df1083000-3df1282000 ---p 00083000 08:03 1057234 /lib64/libm-2.12.so 3df1282000-3df1283000 r--p 00082000 08:03 1057234 /lib64/libm-2.12.so 3df1283000-3df1284000 rw-p 00083000 08:03 1057234 /lib64/libm-2.12.so 3df140-3df158a000 r-xp 08:03 1057203 /lib64/libc-2.12.so 3df158a000-3df1789000 ---p 0018a000 08:03 1057203 /lib64/libc-2.12.so 3df1789000-3df178d000 r--p 00189000 08:03 1057203 /lib64/libc-2.12.so 3df178d000-3df178e000 rw-p 0018d000 08:03 1057203 /lib64/libc-2.12.so 3df178e000-3df1793000 rw-p 00:00 0 3df180-3df1802000 r-xp 08:03 1057209 /lib64/libdl-2.12.so 3df1802000-3df1a02000 ---p 2000 08:03 1057209 /lib64/libdl-2.12.so 3df1a02000-3df1a03000 r--p 2000 08:03 1057209 /lib64/libdl-2.12.so 3df1a03000-3df1a04000 rw-p 3000 08:03 1057209 /lib64/libdl-2.12.so 3df1c0-3df1c17000 r-xp 08:03 1057204 /lib64/libpthread-2.12.so 3df1c17000-3df1e17000 ---p 00017000 08:03 1057204 /lib64/libpthread-2.12.so 3df1e17000-3df1e18000 r--p 00017000 08:03 1057204 /lib64/libpthread-2.12.so 3df1e18000-3df1e19000 rw-p 00018000 08:03 1057204 /lib64/libpthread-2.12.so 3df1e19000-3df1e1d000 rw-p 00:00 0 3df2c0-3df2c16000 r-xp 08:03 1057222 /lib64/libgcc_s-4.4.7-20120601.so.1 3df2c16000-3df2e15000 ---p 00016000 08:03 1057222 /lib64/libgcc_s-4.4.7-20120601.so.1 3df2e15000-3df2e16000 rw-p 00015000 08:03 1057222 /lib64/libgcc_s-4.4.7-20120601.so.1 2ae753c21000-2ae753c23000 rw-p 00:00 0 2ae753c23000-2ae753db8000 r-xp 00:14 51680799 /global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2 2ae753db8000-2ae753fb8000 ---p 00195000 00:14 51680799 /global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2 2ae753fb8000-2ae753fc4000 rw-p 00195000 00:14 51680799 /global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2 2ae753fc4000-2ae754596000 r-xp 00:14 53747059 /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_ lp64.so 2ae754596000-2ae754796000 ---p 005d2000 00:14 53747059 /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_ lp64.so 2ae754796000-2ae7547a5000 rw-p 005d2000 00:14 53747059 /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_ lp64.so 2ae7547a5000-2ae7547aa000 rw-p 00:00 0 2ae7547aa000-2ae7554ce000 r-xp 00:14 53747063 /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_ thread.so 2ae7554ce000-2ae7556ce000 ---p 00d24000 00:14 53747063
[Wien] holiday season greetings from Bing in China
Dear Stefaan, Time is flying, one more year again! I would take such an opportunity to express my great gratitude to you for your great helps, I really appreciate that! I also feel sorry for the inconveniences I casued for you. I wish you and your family have a cheerful holiday and have a heathly, wealthy and prosperous 2014! Merry Christmas and Happy New Year! All the best wishes to you and your loved ones! Bing ___ 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] the error of semicore band ranges too large and NMR calculations
Hi Peter, Many thanks for the clarifications! The Rmt for Ca is 2.25 while 0.65 for H, such a difference is way too large? anyways, I will do as you suggested. Best wishes, Bing PS: I attach the STRUCT file for your information. On Thu, 12/5/13, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: Subject: Re: [Wien] the error of semicore band ranges too large and NMR calculations To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Thursday, December 5, 2013, 2:04 AM This new test (v 13.1) checks for ghostbands, which otherwise would go through without notice. I consider it a VERY important check and in almost all cases it is a severe problem. It has the same origin as the STOP due to QTL-B too large, namely unphysical ghostbands. Ghostbands occure for two reasons: a) the energy parameters are not set properly. This means most of the time that the wien2k-defaults for your system (mainly due to the required RMT values or due to a particular charge transfer) are not good. In most cases it comes because for ONE atoms there are 2 expansion energies for the same l, and these energies are too close. b) The sphere sizes are too different. This happens in particular when a cation (like your Na or Ca) has too large spheres compared to H, O, B. Often such ghostbands appear for (partly) converged calculations. Thus for your case, I suggest you reduce your large spheres (Na, Ca ??) by eg. 0.3 bohr (I can't be more specific since I don't know any details). Am 05.12.2013 06:51, schrieb Bing Zhou: Dear all, LAPW2: semicore band-ranges too large, possible ghost band occurred at the 15th SCF for the mineral ulexite (NaCa[B5O7(OH)4]H2O), so my question is: does such an error will affect the NMR calculations for this mineral? Best wishes, Bing On Wed, 12/4/13, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote: Subject: Re: [Wien] semicore band ranges too large error To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Wednesday, December 4, 2013, 3:08 PM This check was introduced recently to detect ghost bands. If this problem appears at the very beginning of the SCF iteration for a new geometry then there is probably no problem of ghost bands. This is just the starting density which is not good. To avoid the stop of the calculation, in case.in2 set the value of iqtlsave to 0. F. Tran On Wed, 4 Dec 2013, Torsten Weissbach wrote: Dear all, after switching to Wien2k_13, I frequently get the semicore band ranges too large error, often during relaxation. Though I can understand why that should not happen, can you explain what could have gone wrong that it appears and how the source of this error can be traced? Best regards, Torsten ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.htmlUlexite P 402_P-1 RELA 16.659832 24.320785 12.619596 90.36109.05104.98 ATOM -1: X=0.14142709 Y=0.02661075 Z=0.30475395 MULT= 2 ISPLIT= 8 -1: X=0.85857291 Y=0.97338925 Z=0.69524605 Ca NPT= 781 R0=0.0001 RMT= 2.25 Z: 20.0 LOCAL ROT MATRIX:1.000 0.000 0.000
[Wien] the error of semicore band ranges too large and NMR calculations
Dear all, LAPW2: semicore band-ranges too large, possible ghost band occurred at the 15th SCF for the mineral ulexite (NaCa[B5O7(OH)4]H2O), so my question is: does such an error will affect the NMR calculations for this mineral? Best wishes, Bing On Wed, 12/4/13, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote: Subject: Re: [Wien] semicore band ranges too large error To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Wednesday, December 4, 2013, 3:08 PM This check was introduced recently to detect ghost bands. If this problem appears at the very beginning of the SCF iteration for a new geometry then there is probably no problem of ghost bands. This is just the starting density which is not good. To avoid the stop of the calculation, in case.in2 set the value of iqtlsave to 0. F. Tran On Wed, 4 Dec 2013, Torsten Weissbach wrote: Dear all, after switching to Wien2k_13, I frequently get the semicore band ranges too large error, often during relaxation. Though I can understand why that should not happen, can you explain what could have gone wrong that it appears and how the source of this error can be traced? Best regards, Torsten ___ 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] [SPAM?] Re: Problem with NMR chemical shift calculation
Hi Peter, You are right, I submitted two NMR jobs almost at the same time, I guess that caused the problem, many thanks! And yes, it happened only for specific examples. I have another question about NMR calculations: I recalled that the NMR CSA calculated by initial WIEN2k/13 was not correct, was it fixed recently? I would calculate isotropic shielding as well as CSA. Have a good day! Bing On Wed, 11/27/13, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: Subject: Re: [Wien] Problem with NMR chemical shift calculation To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Wednesday, November 27, 2013, 12:01 PM Does it happen all the time or only once in the specific example ? Could it be that you ran another nmr calculation at the same time and also using -scratch /home/tmp/ ?? This would overwrite the vector-files and is the reason why we added an extra -scratch switch so that you can specify different scratch-directories for different cases. On 11/27/2013 04:45 PM, Tambornino Frank wrote: Hello everyone, I use wien2k 13 to calculate nmr chemical shifts of various solids. I use a fully converged SCF system with Rmt*Kmax = 8 and 5000 k-points. First, i execute x_nmr_lapw -mode in1 which writes case.in1_nmr as planned. Next i execute x_nmr_lapw and i get the following output: x_nmr_lapw klist ready cd ./nmr_q0 ... x lapw1 -nmr -scratch /home/tmp/ STOP LAPW1 END 24.5u 53.5s 0:20.35 383.5% 0+0k 0+281248io 0pf+0w cd ./nmr_pqx ... x lapw1 -nmr -scratch /home/tmp/ STOP LAPW1 END 24.3u 55.2s 0:20.71 384.5% 0+0k 0+281248io 0pf+0w cd ./nmr_mqx ... x lapw1 -nmr -scratch /home/tmp/ STOP LAPW1 END 24.7u 54.8s 0:20.68 384.7% 0+0k 0+281248io 0pf+0w cd ./nmr_pqy ... x lapw1 -nmr -scratch /home/tmp/ STOP LAPW1 END 23.9u 55.0s 0:20.51 385.3% 0+0k 0+281248io 0pf+0w cd ./nmr_mqy ... x lapw1 -nmr -scratch /home/tmp/ STOP LAPW1 END 24.7u 53.3s 0:20.26 385.4% 0+0k 0+281248io 0pf+0w cd ./nmr_pqz ... x lapw1 -nmr -scratch /home/tmp/ STOP LAPW1 END 23.8u 54.4s 0:20.32 385.3% 0+0k 0+281248io 0pf+0w cd ./nmr_mqz ... x lapw1 -nmr -scratch /home/tmp/ STOP LAPW1 END 25.7u 61.7s 0:23.46 372.9% 0+0k 0+281248io 0pf+0w lapw1 done cd ./nmr_q0 ... x lapw2 -fermi -scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.3s 0:00.70 175.7% 0+0k 0+7400io 0pf+0w cd ./nmr_pqx ... x lapw2 -fermi -scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.3s 0:00.70 178.5% 0+0k 0+7400io 0pf+0w cd ./nmr_mqx ... x lapw2 -fermi -scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.4s 0:00.74 171.6% 0+0k 0+7400io 0pf+0w cd ./nmr_pqy ... x lapw2 -fermi -scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.4s 0:00.69 178.2% 0+0k 0+7400io 0pf+0w cd ./nmr_mqy ... x lapw2 -fermi -scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.3s 0:00.69 178.2% 0+0k 0+7400io 0pf+0w cd ./nmr_pqz ... x lapw2 -fermi -scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.9u 0.2s 0:00.76 155.2% 0+0k 0+7400io 0pf+0w cd ./nmr_mqz ... x lapw2 -fermi -scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.4s 0:00.76 168.4% 0+0k 0+7400io 0pf+0w weigh files ready cd ./ ... x lcore -f frtach STOP CORE END 0.0u 0.0s 0:00.05 100.0% 0+0k 0+1248io 0pf+0w cores ready EXECUTING: /home/krist/WIEN2k/nmr -case frtach -mode current -green -scratch /home/tmp/ -noco At line 110 of file open_units.f (unit = 18, file = '�G:l`+') Fortran runtime error: File already opened in another unit The folders nmr_mqx/y/z and nmr_pqx/y/z and nmr_q0 have been written. But i can't locate an error-file to submit, i only get the console-output as stated above. Can anyone help me? Has this problem occured to anyone else? I searched the mailing-list but fond no answer... Thank you all very much in advance! Chees Frank Tambornino === M. Sc. Frank Tambornino Ludwig-Maximilians-Universität München Department Chemie Butenandtstraße 5.13 Haus D, Raum D2.110 81377 München Tel.: +49 (0) 89 2180-77449 Mail: frank.tamborn...@cup.lmu.de Am 27.11.2013 um 08:53 schrieb nju...@sina.com nju...@sina.com: Hello, everyone. I use wien2k with LSDA+U+SO method to calculate the AFM. And set the direction of magnetization in (1,0,0). However, I found that spin moment and orbital moment not only had x component but also had y component. At sometime, the y component was larger than x direction. My question is how do I select the spin moment and orbital momet? Should I just take the PROJECTION one or take three direction into consideration? And how do I determine the
Re: [Wien] two questions about NMR calculations
Dear Robert， It is so great to have the response from you, I have carefully read your series publications about NMR chemical shift calculations using WIEN2k on Physical Review B, which are so helpful. Using the borate mineral of probatite (CaNa[B5O7(OH)4].3H20) as an example, I am going to investigate the magnetic shielding mechanism at the five B sites in it by decomposing the chemical shifts into different energy windows. These energy windows include core states (-3.6), Na/2s (-3.6, -3.5), Ca/3s (-2.8, -2.6), Na/2p (-1.5, -1.45), Ca/3p O/2s (-1.45, -1.1), B/2s (-0.7, -0.45), B/2p Na/3s, Ca/43 and O/2p (-0.45). Of course, I also calculated the contributions from the energy window gaps between them, which usually are very close to 0.. At the same time, I also obtained the chemical shifts (:NMRTOTxxx) at each B sites from the energy window of (-infinity, +infinity) by running x_nmr_lapw. I tabulated the data of :NMRTOTxxx from the above different energy windows using x_nmr_lapw -emin xx -emax yy. However, the :NMRTOTxxx from (-infinity, +infinity) is not equal the summation of :NMRTOTxxx from the above windows such as core states, Na/2p, B/2s, O/2p, B/2p etc. There exists a systematic differenece around 11 ppm between the summation and that for (-infinity, +infinity), may I interpret such a difference as the interestial contributions for the chemical shifts? On the other hand, the summations of :NMRTOTxxx from the above energy windows also deviate from the corresponding summations of :NMRSPHxxx as expected, may I also explain such deviations as from the interestial contributions? In one word, I am a begainner for such a NMR study, I am desperate for your helps, I hope you don't mind giving me further helps when you are available. Thank you again! Bing On Sun, 10/27/13, Robert Laskowski rol...@ihpc.a-star.edu.sg wrote: Subject: Re: [Wien] two questions about NMR calculations To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Sunday, October 27, 2013, 8:49 PM Hi, energy is in Ry. Did you included core contribution to the total shielding? It is excluded when emin is specified. regards Robert On 28 October 2013 AM 8:25:37 Bing Zhou wrote: Dear all, I try to decompose the magnetic shielding contributions into different energy windows using DOS, here I have two questions in running x_nmr_lapw: Question 1 is about the additivity of the NMR shielding contributions from different energy windows: I assume the summation for the shielding contributions from each energy windows should be equal to the total chemical shielding calculated. However, it seems not that case, i.e., the summation did not add up to the total shielding calculated, am I right or did I miss something? Questions 2 is simply about the energy unit used for energy window of DOS: there are two energy units (eV and Ry) for DOS map, however, what is the default energy unit in running x_nmr_lapw -emin xx -emax yy? xx and yy are in the unit of Ry? Thank you in advance! Bing ___ 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 -- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High Performance Computing, A*STAR 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632 Tel(Off): +65. 64191493 Fax: +65. 64632536 = IHPC Values :: Impact :: Honesty :: Performance :: Co-operation This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you. ___ 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] how to derive at interstitial DOS for crystals?
Dear all, Could you please let me know how to get the interstitial DOS map for crystals? Thank you in advance! Bing ___ 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] how to derive at interstitial DOS for crystals?
Many thanks! Best wishes, Bing On Sun, 10/27/13, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote: Subject: Re: [Wien] how to derive at interstitial DOS for crystals? To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Sunday, October 27, 2013, 10:49 AM In case.int you need to add the line n 1 interstitial where n is the number of inequivalent atoms + 1. Below this is an example for MoS2: MoS2 -0.50 0.002 1.500 0.003 # EMIN, DE, EMAX, Gauss-broadening(de) 22 N 0.000 # NUMBER OF DOS-CASES below, G/L/B broadening (Ry) 0 1 total # atom, case=column in qtl-header, label 1 1 Mo-tot 1 2 Mo-s 1 3 Mo-p 1 4 Mo-pz 1 5 Mo-px+py 1 6 Mo-d 1 7 Mo-dz2 1 8 Mo-dx2y2+dxy 1 9 Mo-dxz+dyz 1 10 Mo-f 2 1 S-tot 2 2 S-s 2 3 S-p 2 4 S-pz 2 5 S-px+py 2 6 S-d 2 7 S-dz2 2 8 S-dx2y2+dxy 2 9 S-dxz+dyz 2 10 S-f 3 1 interstitial On Sun, 27 Oct 2013, Bing Zhou wrote: Dear all, Could you please let me know how to get the interstitial DOS map for crystals? Thank you in advance! Bing ___ 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] two questions about NMR calculations
Dear all, I try to decompose the magnetic shielding contributions into different energy windows using DOS, here I have two questions in running x_nmr_lapw: Question 1 is about the additivity of the NMR shielding contributions from different energy windows: I assume the summation for the shielding contributions from each energy windows should be equal to the total chemical shielding calculated. However, it seems not that case, i.e., the summation did not add up to the total shielding calculated, am I right or did I miss something? Questions 2 is simply about the energy unit used for energy window of DOS: there are two energy units (eV and Ry) for DOS map, however, what is the default energy unit in running x_nmr_lapw -emin xx -emax yy? xx and yy are in the unit of Ry? Thank you in advance! Bing ___ 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] two questions about NMR calculations
Dear all, I try to decompose the magnetic shielding contributions into different energy windows, here I have two questions in running x_nmr_lapw: Question 1 is about the additivity of the NMR shielding contributions from different energy windows: I assume the summation for the shielding contributions from each different energy windows should be equal to the total chemical shielding calculated. However, it seems not the case, i.e., the summation did not add up to the total shielding calculated, am I right or did I miss something? Questions 2 is simply about the energy unit used for energy windows: there are two energy units (eV and Ry) for DOS map, however, what is the default energy unit in running x_nmr_lapw -emin xx -emax yy? Thank you in advance! Bing ___ 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] NMR error message
Dear all, After running x_nmr_lapw -mode in1 -nodes 5, x_nmr_lapw -mode testval, x_nmr_lapw, the following error occurred: EXECUTING: /global/software/wien2k-13/bin/nmr -case chiolite -mode current -green -scratch /scratch/ -noco k-point 1 ... done, timings (fopv, cs,ci, tot): 3398.72 183.55 73.9 0 3656.77 forrtl: severe (24): end-of-file during read, unit 12, file /scratch//nmr_pqx.ve ctor Image PC Routine Line Source nmr 005343AA Unknown Unknown Unknown nmr 00532EA6 Unknown Unknown Unknown nmr 004E5B40 Unknown Unknown Unknown nmr 004A002F Unknown Unknown Unknown nmr 0049F537 Unknown Unknown Unknown nmr 004BD119 Unknown Unknown Unknown nmr 00411661 read_vector2_ 64 _tmp_.f nmr 00468322 make_fopvec_green 36 _tmp_.f nmr 00445144 make_current_ 117 _tmp_.f nmr 00410C7F MAIN__ 25 nmr.f nmr 00403B2C Unknown Unknown Unknown libc.so.6 00330961ECDD Unknown Unknown Unknown nmr 00403A29 Unknown Unknown Unknown stop error Could you please let me know how to fix it? Best wishes, Bing___ 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] [SPAM?] Re: case.in1_nmr
Dear Peter， I get it, thanks! Best wishes, Bing From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Thursday, August 29, 2013 10:11:38 PM Subject: Re: [Wien] case.in1_nmr Yes. I guess this is clearly stated in the UG. On 08/29/2013 02:43 PM, Bing Zhou wrote: Dear Peter, It seems I must produce case.in1_nmr by x_nmr_lapw -mode in1 before running x_nmr_lapw for CS calculations, am I right? Best wishes, Bing *From:* Peter Blaha pbl...@theochem.tuwien.ac.at *To:* A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at *Sent:* Monday, August 26, 2013 2:11:15 PM *Subject:* Re: [Wien] NMR calculation results by WIEN2k Am 26.08.2013 03:13, schrieb Bing Zhou: Dear all, This is my first experience in running NMR calculations using WIEN2k, and there are some messages produced, which make me me worry if I did it right, so could you please take a look of the following messages produced during running x_nmr_lapw -p and let me how to fix? thank you advance! Bing klist ready nmr: klists done cp: cannot stat `.machines': No such file or directory cd ./nmr_q0 ... x lapw1 -nmr -p -scratch /scratch/ Here is a problem: you requested -p (parallel calculation), but you do not have .machines. While the lapw1/2 steps can deal with this, the following current/integ steps will fail and you will get zero CS. (I'll fix this in future releases). Rerun with proper .machines or without -p running lapw1 in single mode _nb in dscgst.F 640 128 These are only some informative messages, not important. -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at - ___ 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 ___ 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.at WWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] NMR calculation results by WIEN2k
Dear Peter, Many thanks for your clarification on this issue, I will run x_nmr_lapw again without -p option before I fix .machines. Best wishes, Bing From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Monday, August 26, 2013 2:11:15 PM Subject: Re: [Wien] NMR calculation results by WIEN2k Am 26.08.2013 03:13, schrieb Bing Zhou: Dear all, This is my first experience in running NMR calculations using WIEN2k, and there are some messages produced, which make me me worry if I did it right, so could you please take a look of the following messages produced during running x_nmr_lapw -p and let me how to fix? thank you advance! Bing klist ready nmr: klists done cp: cannot stat `.machines': No such file or directory cd ./nmr_q0 ... x lapw1 -nmr -p -scratch /scratch/ Here is a problem: you requested -p (parallel calculation), but you do not have .machines. While the lapw1/2 steps can deal with this, the following current/integ steps will fail and you will get zero CS. (I'll fix this in future releases). Rerun with proper .machines or without -p running lapw1 in single mode _nb in dscgst.F 640 128 These are only some informative messages, not important. -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] NMR calculation results by WIEN2k
Dear all, This is my first experience in running NMR calculations using WIEN2k, and there are some messages produced, which make me me worry if I did it right, so could you please take a look of the following messages produced during running x_nmr_lapw -p and let me how to fix? thank you advance! Bing klist ready nmr: klists done cp: cannot stat `.machines': No such file or directory cd ./nmr_q0 ... x lapw1 -nmr -p -scratch /scratch/ running lapw1 in single mode _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 LAPW1 END 16467.848u 7.574s 4:35:47.80 99.5% 0+0k 1432+11738192io 1pf+0w cp: cannot stat `.machines': No such file or directory cd ./nmr_pqx ... x lapw1 -nmr -p -scratch /scratch/ running lapw1 in single mode _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 LAPW1 END 16208.223u 8.472s 4:31:28.26 99.5% 0+0k 72728+11738192io 5pf+0w cp: cannot stat `.machines': No such file or directory cd ./nmr_mqx ... x lapw1 -nmr -p -scratch /scratch/ running lapw1 in single mode _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 LAPW1 END 16393.141u 7.083s 4:34:32.05 99.5% 0+0k 28736+11738192io 1pf+0w cp: cannot stat `.machines': No such file or directory cd ./nmr_pqy ... x lapw1 -nmr -p -scratch /scratch/ running lapw1 in single mode _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 LAPW1 END 16644.629u 7.242s 4:38:44.38 99.5% 0+0k 368+11738192io 0pf+0w cp: cannot stat `.machines': No such file or directory cd ./nmr_mqy ... x lapw1 -nmr -p -scratch /scratch/ running lapw1 in single mode _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 LAPW1 END 15611.832u 6.294s 4:21:15.95 99.6% 0+0k 0+11725328io 0pf+0w cp: cannot stat `.machines': No such file or directory cd ./nmr_pqz ... x lapw1 -nmr -p -scratch /scratch/ running lapw1 in single mode _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 LAPW1 END 16097.650u 6.456s 4:29:23.96 99.6% 0+0k 2768+11725328io 2pf+0w cp: cannot stat `.machines': No such file or directory cd ./nmr_mqz ... x lapw1 -nmr -p -scratch /scratch/ running lapw1 in single mode _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 _nb in dscgst.F 640 128 LAPW1 END 15460.066u 6.694s 4:18:44.27 99.6% 0+0k 38816+11725328io 3pf+0w lapw1 done cd ./nmr_q0 ... x lapw2 -fermi -p -scratch /scratch/ running in single mode LAPW2 - FERMI; weighs written 1.183u 0.027s 0:01.29 93.0% 0+0k 4872+7264io 0pf+0w cd ./nmr_pqx ... x lapw2 -fermi -p -scratch /scratch/ running in single mode LAPW2 - FERMI; weighs written 1.228u 0.024s 0:01.29 96.1% 0+0k 4848+7264io 0pf+0w cd ./nmr_mqx ... x lapw2 -fermi -p -scratch /scratch/ running in single mode LAPW2 - FERMI; weighs written 1.216u 0.027s 0:01.29 95.3% 0+0k 4856+7264io 0pf+0w cd ./nmr_pqy ... x lapw2 -fermi -p -scratch /scratch/ running in single mode LAPW2 - FERMI; weighs written 1.228u 0.029s 0:01.34 92.5% 0+0k 4848+7264io 0pf+0w cd ./nmr_mqy ... x lapw2 -fermi -p -scratch /scratch/ running in single mode LAPW2 - FERMI; weighs written 1.216u 0.034s 0:01.33 93.2% 0+0k 4856+7272io 0pf+0w cd ./nmr_pqz ... x lapw2 -fermi -p -scratch /scratch/ running in single mode LAPW2 - FERMI; weighs written 1.207u 0.030s 0:01.28 96.0% 0+0k 4040+7264io 0pf+0w cd ./nmr_mqz ... x lapw2 -fermi -p -scratch /scratch/ running in single mode LAPW2 - FERMI; weighs written 1.192u 0.032s 0:01.25 97.6% 0+0k 0+7264io 0pf+0w weigh files ready cd ./ ... x lcore -f cryolithionite CORE END 0.032u 0.006s 0:00.06 50.0% 0+0k 0+1056io 0pf+0w cores ready EXECUTING:
[Wien] the problem encountered in running init_lapw
Dear all, When I run init_lapw with the attached struct file, it failed with the error message: set: No match, could you please help me out? Thank you in advance! Bing Zhou La[B5O8OH]NO3.2H2O.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] the parameters jatom and jtype in case.insp for bandstructure seem not working
Dear Xavier, Many thanks for your help! I changed TiC.insp file as suggested, however, either jatom or jtype works at all. I copy the TiC.insp file as following: ### Figure configuration 5.0 3.0 # paper offset of plot 10.0 15.0 # xsize,ysize [cm] 1.0 4 # major ticks, minor ticks 1.0 1 # character height, font switch 1.1 0 0 # line width, line switch, color switch ### Data configuration -13.0 8.0 2 # energy range, energy switch (1:Ry, 2:eV) 1 0.74250 # Fermi switch, Fermi-level (in Ry units) 1 999 # number of bands for heavier plotting 1,1 2 4 0.02 # jatom, jtype, size of heavier plotting Could you please give me further suggestions/comments? Best wishes, Bing From: Rocquefelte xavier.rocquefe...@cnrs-imn.fr To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Monday, May 27, 2013 4:55:31 PM Subject: Re: [Wien] the parameter jtype in case.insp for bandstructure seems not working You must also change the line switch. ### Figure configuration 5.0 3.0 # paper offset of plot 10.0 15.0 # xsize,ysize [cm] 0.50 4 # major ticks, minor ticks 1.0 1 # character height, font switch 1.1 0 0 # line width,line switch, color switch Line switch: 0...dots 1...lines 2...lines and open circle 3...lines and filled circles Only the line switch 0, 2 and 3 allows to see the projected characters (s, p, d...). Best Regards Xavier Le 5/27/2013 5:41 AM, Bing Zhou a écrit : Dear all, I try to plot bandstructure for my minerals, and I used TiC as an example to get myself familar to the procedure, however, not matter what jtype in TiC.insp is, only the total bandstructure was shown instead of p, s or d states I chose. Could you please let me know how to make jtype work? Thank you in advance! Bing ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] the parameters jatom and jtype in case.insp for bandstructure seem not working
Dear Xavier, I changed 0.02 to 0.2, and I DID run x lapw1 -band, x lapw2 -band -qtl and x spaghetti, however, the bandstructure keeps the same except the title such as TiC atom 1p size 0.20 changed. I am so curious why it happens. Best wishes, Bing From: Rocquefelte xavier.rocquefe...@cnrs-imn.fr To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Monday, May 27, 2013 7:28:01 PM Subject: Re: [Wien] the parameters jatom and jtype in case.insp for bandstructure seem not working Dear Bing, The multipication factor appears to be too small. 2 4 0.02 # jatom, jtype, size of heavier plotting You should put a larger one, i.e.: 2 4 0.2 # jatom, jtype, size of heavier plotting One more point, did you do the following sequence: x lapw1 -band x lapw2 -band -qtl x spaghetti Indeed, you need a proper case.qtl file to plot the character on the bands. Regards Xavier Le 5/27/2013 1:19 PM, Bing Zhou a écrit : Dear Xavier, Many thanks for your help! I changed TiC.insp file as suggested, however, either jatom or jtype works at all. I copy the TiC.insp file as following: ### Figure configuration 5.0 3.0 # paper offset of plot 10.0 15.0 # xsize,ysize [cm] 1.0 4 # major ticks, minor ticks 1.0 1 # character height, font switch 1.1 0 0 # line width, line switch, color switch ### Data configuration -13.0 8.0 2 # energy range, energy switch (1:Ry, 2:eV) 1 0.74250 # Fermi switch, Fermi-level (in Ry units) 1 999 # number of bands for heavier plotting 1,1 2 4 0.02 # jatom, jtype, size of heavier plotting Could you please give me further suggestions/comments? Best wishes, Bing From: Rocquefelte mailto:xavier.rocquefe...@cnrs-imn.fr To: A Mailing list for WIEN2k users mailto:wien@zeus.theochem.tuwien.ac.at Sent: Monday, May 27, 2013 4:55:31 PM Subject: Re: [Wien] the parameter jtype in case.insp for bandstructure seems not working You must also change the line switch. ### Figure configuration 5.0 3.0 # paper offset of plot 10.0 15.0 # xsize,ysize [cm] 0.50 4 # major ticks, minor ticks 1.0 1 # character height, font switch 1.1 0 0 # line width,line switch, color switch Line switch: 0...dots 1...lines 2...lines and open circle 3...lines and filled circles Only the line switch 0, 2 and 3 allows to see the projected characters (s, p, d...). Best Regards Xavier Le 5/27/2013 5:41 AM, Bing Zhou a écrit : Dear all, I try to plot bandstructure for my minerals, and I used TiC as an example to get myself familar to the procedure, however, not matter what jtype in TiC.insp is, only the total bandstructure was shown instead of p, s or d states I chose. Could you please let me know how to make jtype work? Thank you in advance! Bing ___ 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 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] the parameter jtype in case.insp for bandstructure seems not working
Dear all, I try to plot bandstructure for my minerals, and I used TiC as an example to get myself familar to the procedure, however, not matter what jtype in TiC.insp is, only the total bandstructure was shown instead of p, s or d states I chose. Could you please let me know how to make jtype work? Thank you in advance! Bing___ 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] why no case.vector prouduced by run_lapw or x lapw1?
Dear Oliver Albertini, I found the case.vector at the scratch directory as you suggested, many thanks! Best wishes, Bing From: Oliver Albertini o...@georgetown.edu To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Wednesday, May 8, 2013 3:50:14 AM Subject: Re: [Wien] why no case.vector prouduced by run_lapw or x lapw1? case.in5 is created by the user. You can get one in the UG TiC example. Check the scratch directory if you don't see case.vector: ls $SCRATCH On Tue, May 7, 2013 at 5:35 AM, Bing Zhou luxu...@yahoo.ca wrote: Dear all, I am running WIEN2k on a new cluster now, however, when I tried to plot electron density, there is neither case.in5 or case.vector file produced by x lapw1 and run_lapw. Could you please help me out with the electron density plotting procedure? Many thanks!Bing ___ 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] why no case.vector prouduced by run_lapw or x lapw1?
Dear all, I am running WIEN2k on a new cluster now, however, when I tried to plot electron density, there is neither case.in5 or case.vector file produced by x lapw1 and run_lapw. Could you please help me out with the electron density plotting procedure? Many thanks! Bing___ 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
