[Wien] WIEN2k_16
>[1m init_lapw finished ok (B;[m >- >this seems strange, but does not give a problem Apparently somebody thought it would be a good idea to include control characters to switch portions of the script output to boldface ? Either your terminal (emulation) program does not support the control sequences used or - more likely - these got mangled so that only the printable portions of them are shown verbatim. Try editing the init_lapw script, close to its start you will find a comment heading "functions & subroutines". One of the entries there starts with "alias outputscreen" - change the word "echo" on that line to read "echo -e" (which tells the "echo" tool to pass along any control characters in the text it is given to emit) -- Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg ___ 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] maximum number of inequivalent k-points in case.outputkgen
If you want to correct the display of the table you quoted, you need to
look for a FORMAT that also contains the parentheses around the
fractional coordinates in your example - I think a hot candidate is the
6010FORMAT(1H ,I4,'(',3F10.6,')',I4,' (',3F10.6,')')
in arbmsh.f - indeed this has I4 in both places that get filled with
stars as you go above k-points...
Hope this helps
Martin
--
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
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[Wien] maximum number of inequivalent k-points in case.outputkgen
Dear win2k-user, I am running wien version 14.2 and have similar problem to that observed in thread http://wien.zeus.theochem.tuwien.ac.narkive.com/pXOQN5tX/maximum-number-of-k-points - the answer does not work for me. I also try to do calculation a Fermi surface with a very dense k-mesh (above 10, Spacegroup: 129_P4/nmm), e.g.: x kgen 12 or using xcrysden In my case.outputkgen file, the maximum number of inequivalent k-points can only be lower than . When the number of k points is larger, it gives * in the rows, as shown below: case.outputkgen 9997( 0.234479 0.456618 0.00)9998 ( 0.234479 0.456618 0.012504) ( 0.234479 0.456618 0.025008) ( 0.234479 0.456618 0.037512) ( 0.234479 0.456618 0.050016) ( 0.234479 0.456618 0.062520) ( 0.234479 0.456618 0.075024) ( 0.234479 0.456618 0.087528) ( 0.234479 0.456618 0.100032) ( 0.234479 0.456618 0.112536) ( 0.234479 0.456618 0.125040) ( 0.234479 0.456618 0.137544) ( 0.234479 0.456618 0.150048) ( 0.234479 0.456618 0.162553) in the reduz.f file i have 100 format(i6,4x,3i4,i8,2f10.5), so everything seems to be ok. I checked this out using gfortran and ifort compilation on two different machine type and still the issue persists. Can you help me? Regards, Arena, Moscow ___ 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] init_lapw (kgen) problem in WIEN2k_16
Dear Wien2k users, I compiled the WIEN2k_16 with Intel® Parallel Studio XE 2016 Cluster Edition for Linux without any apparent problems, but I had the problem in running init_lapw. It seems that kgen dont work well (it generate 163 kpoint instead 72 kpoint at least in my example Zr2RhAl full heusler) see output of init_lapw above. any suggestion please? [1m next is setrmt (B [m [1m next is nn (B [m specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] DSTMAX: 20.0 iix,iiy,iiz 4 4 5 50.686256000 50.68625600063.35782 ATOM 1 Zr ATOM 3 Al RMT( 1)=2.45000 AND RMT( 3)=2.32000 SUMS TO 4.77000 LT. NN-DIST= 5.48695 ATOM 2 Rh ATOM 1 Zr RMT( 2)=2.48000 AND RMT( 1)=2.45000 SUMS TO 4.93000 LT. NN-DIST= 5.48695 ATOM 3 Al ATOM 1 Zr RMT( 3)=2.32000 AND RMT( 1)=2.45000 SUMS TO 4.77000 LT. NN-DIST= 5.48695 NN ENDS 0.004u 0.000s 0:00.00 0.0% 0+0k 0+56io 0pf+0w [1m next is sgroup (B [m > sgroup (20:00:35) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w Names of point group: -43m -43mTd Names of point group: m-3m 4/m -3 2/m Oh Names of point group: m-3m 4/m -3 2/m Oh Number and name of space group: 225 (F m -3 m) [1m next is symmery (B [m > symmetry(20:00:35) SPACE GROUP CONTAINS INVERSION 0.004u 0.000s 0:00.00 0.0% 0+0k 0+80io 0pf+0w [1m next is lstart (B [m 3 Atoms found: Zr Rh Al generate atomic configuration for atom 1 : Zr generate atomic configuration for atom 2 : Rh generate atomic configuration for atom 3 : Al SELECT XCPOT: recommended: PBE[(13) GGA of Perdew-Burke-Ernzerhof 96] LDA[( 5)] WC [(11) GGA of Wu-Cohen 2006] PBESOL [(19) GGA of Perdew etal. 2008] SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state Atomic configuration for atom: ZrZ= 40.00 E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S -1309.525136 -1309.525593 1.00 1.001. T 2S-181.402956 -181.392253 1.00 1.001. T 2P* -166.048737 -166.041238 1.00 1.001. T 2P-159.738539 -159.730558 2.00 2.001. T 3S -29.718011-29.712360 1.00 1.001. T 3P*-24.003787-23.997311 1.00 1.001. T 3P -22.999070-22.992888 2.00 2.001. T 3D*-12.928958-12.919078 2.00 2.001. T 3D -12.745443-12.735596 3.00 3.001. T 4S -4.022468 -3.951987 1.00 1.000.9899 F 4P* -2.497664 -2.417226 1.00 1.000.9693 F 4P -2.368565 -2.285893 2.00 2.000.9640 F 4D* -0.301518 -0.216006 2.00 0.000.6569 F 5S -0.344260 -0.296770 1.00 1.000.1450 F Atomic configuration for atom: RhZ= 45.00 E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S -1692.389584 -1692.388445 1.00 1.001. T 2S-245.291143 -245.270370 1.00 1.001. T 2P* -227.098137 -227.083021 1.00 1.001. T 2P-216.469422 -216.453254 2.00 2.001. T 3S -43.824988-43.813560 1.00 1.001. T 3P*-36.707740-36.694498 1.00 1.001. T 3P -34.878969-34.866172 2.00 2.001. T 3D*-22.284100-22.264527 2.00 2.001. T 3D -21.923472-21.903965 3.00 3.001. T 4S -6.090127 -5.997291 1.00 1.000.9990 T 4P* -3.933755 -3.835827 1.00 1.000.9961 F 4P -3.648475 -3.548462 2.00 2.000.9948 F 4D* -0.493944 -0.383804 2.00 2.000.8832 F 4D -0.465311 -0.354986 3.00 1.000.8758 F 5S -0.349729 -0.259346 1.00 0.000.2909 F Atomic configuration for atom: AlZ= 13.00 E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S-111.054057 -111.050698 1.00 1.001. T 2S -7.944291 -7.940238 1.00 1.000. T 2P* -5.135132 -5.129935 1.00 1.000.9995 F 2P -5.102692 -5.097508 2.00 2.000.9995 F 3S -0.590943 -0.534679 1.00 1.000.4671 F 3P* -0.221700 -0.163865 1.00 0.000.2446 F LSTART ENDS > inputfiles prepared (20:00:35) [1m inputfiles prepared (B [m [1m next is kgen (B [m NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) length of reciprocal lattice vectors: 0.859 0.859 0.859 12.599 12.599 12.599 163 k-points generated, ndiv= 12 12 12 KGEN ENDS [1m next is dstart (B [m > dstart -p (20:00:35) starting parallel dstart at Tue 20 Dec 20:00:35 CET > 2016 .machine0 :
