[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

Re: [Wien] why the extremely small RMT occurs in the unit cell?

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

[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

Re: [Wien] how to remedy LAPW2: semicore band-ranges too large?

: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

Re: [Wien] how to remedy LAPW2: semicore band-ranges too large?

-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

[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

[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

[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

[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

[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

[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

[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

Re: [Wien] new version of WIEN2k with update NMR code

-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

[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

Re: [Wien] NMR calculations failed

-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

Re: [Wien] NMR calculations failed

@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

[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

[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

Re: [Wien] the error of semicore band ranges too large and NMR calculations

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

[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

[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,

Re: [Wien] two questions about NMR calculations

: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

[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:

Re: [Wien] how to derive at interstitial DOS for crystals?

    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

[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

[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

[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,

[Wien] [SPAM?] Re: case.in1_nmr

/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

Re: [Wien] NMR calculation results by WIEN2k

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

[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

[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

[Wien] the parameters jatom and jtype in case.insp for bandstructure seem not working

, 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

Re: [Wien] the parameters jatom and jtype in case.insp for bandstructure seem not working

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

[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

Re: [Wien] why no case.vector prouduced by run_lapw or x lapw1?

] 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

[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!