[Wien] JPlot : interactive plots for WIEN2K
Dear Wien2k Community, I would like to announce a new tool for plotting interactive charts for WIEN2K code. It produces the same kind of plots (Density of States, Bandstructure, Optical properties and Electron density plots) as the native WIEN2K interface but with no 3th program (i.e. gnuplot). You can find it now at the "Unsupported software goodies" section (http://www.wien2k.at/reg_user/unsupported/) or directly at JPlot webpage (https://sayede.github.io/JPlot/) The wiki (https://github.com/sayede/JPlot/wiki) has a set of example plots made with JPlot. Best regards Adlane ___ 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] (no subject)
Dear all I am trying to run quaternary chalcogenide structure with no spin (non-magnetic). After running some cycle of scf, i am getting warning in lapw0 and finally system gets converged > stop ec cc and fc_conv 1 1 1 :CHARGE convergence: 0 0. .000423 :ENERGY convergence: 1 0.0001 .16035000 > mixer (10:27:00) 0.143u 0.015s 0:00.22 68.1% 0+0k 0+0io 0pf+0w > lcore (10:27:00) 0.050u 0.008s 0:00.08 62.5% 0+0k 0+0io 0pf+0w > lapw2-c (10:26:34) 25.547u 0.673s 0:26.27 99.7% 0+0k 0+0io > 0pf+0w > lapw1 -c(10:23:02) 208.297u 2.216s 3:31.60 99.4%0+0k > 0+0io 0pf+0w 5.915u 0.041s 0:05.99 99.3% 0+0k 0+0io 0pf+0w > lapw0 (10:22:56) :WARNING: VX .gt. +1.0 1.52293938684591 > 6.681725171219654E-003 cycle 13(Fri Feb 10 10:22:56 IST 2017) (28/87 to go) ec cc and fc_conv 0 1 1 :CHARGE convergence: 0 0. .000644 :ENERGY convergence: 0 0.0001 .00013197 > mixer (10:22:55) 0.150u 0.013s 0:00.23 69.5% 0+0k 0+0io 0pf+0w > lcore (10:22:55) 0.051u 0.004s 0:00.07 71.4% 0+0k 0+0io 0pf+0w > lapw2-c (10:22:28) 25.641u 0.617s 0:26.31 99.7% 0+0k 0+0io > 0pf+0w > lapw1 -c(10:18:57) 207.953u 2.157s 3:31.18 99.4%0+0k > 0+0io 0pf+0w 5.898u 0.039s 0:05.97 99.1% 0+0k 0+0io 0pf+0w > lapw0 (10:18:51) :WARNING: VX .gt. +1.0 1.53520350638610 > 6.650719119070008E-003 cycle 12(Fri Feb 10 10:18:51 IST 2017) (29/88 to go) Now i start calculating the DOS but i am getting input conversion error shown below. forrtl: severe (64): input conversion error, unit 1001, file /home/IITJHOME/ambeshst/goutam/2017/Feb/10feb/stcmts/./stcmts.help031 Image PCRoutineLine Source lapw2c 0051C01A Unknown Unknown Unknown lapw2c 0051AB95 Unknown Unknown Unknown lapw2c 004C96B6 Unknown Unknown Unknown lapw2c 0047BE86 Unknown Unknown Unknown lapw2c 0047B5F9 Unknown Unknown Unknown lapw2c 004A5BD9 Unknown Unknown Unknown lapw2c 0045E1CB outp_ 184 outp.f lapw2c 00451007 l2main_ 2171 l2main_tmp_.F lapw2c 004598DF MAIN__716 lapw2_tmp_.F lapw2c 004040AC Unknown Unknown Unknown libc.so.6 00344221D9C4 Unknown Unknown Unknown lapw2c 00403FB9 Unknown Unknown Unknown 20.137u 0.508s 0:20.81 99.1%0+0k 0+0io 0pf+0w error: command /home/IITJHOME/ambeshst/wien2k16/lapw2c lapw2.def failed After that I rerun lapw1 but the problem persists. please suggest me why this is occurring... Thanks -- *Goutam Kumar Gupta* *Mob:8561995547* ___ 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
