[Wien] Compiler error
Dear wien2k user Kindly suggest to resolve this issue during installation of wien 2k 17.1 in my computer which has i5 processor with 8Gb ram. I am using Gfortran compiler. if [ -f .parallel ]; then \ rm -f .parallel modules.o W2kinit.o fft_modules.o reallocate.o energy.o getff1.o getfft.o gtfnam.o lapw0.o outerr.o rean0.o rean3.o rean4.o setff1.o setff2.o setfft.o xcpot1.o xcpot3.o eramps.o *.mod; \ fi touch .sequential make ./lapw0 FORT=gfortran FFLAGS=' -ffree-form -ffree-line-length-huge -fsloppy-char -O2 -fno-second-underscore -freal-loops ' make[1]: Entering directory `/home/student/wien2k/SRC_lapw0' gfortran -ffree-form -ffree-line-length-huge -fsloppy-char -O2 -fno-second-underscore -freal-loops -c modules.F gfortran: error: argument to ‘-ffree-line-length-’ should be a non-negative integer gfortran: error: unrecognized command line option ‘-fsloppy-char’ gfortran: error: unrecognized command line option ‘-freal-loops’ make[1]: *** [modules.o] Error 1 make[1]: Leaving directory `/home/student/wien2k/SRC_lapw0' make: *** [seq] Error 2 make: *** No rule to make target `complex'. Stop. compile.msg (END) Thanks -- Goutam Kumar Gupta Research scholar IIT Jodhpur 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
[Wien] General Information
Dear all I want to simulate tetragonal lattice (I2-II-IV-VI4) structure. I wish to optimize both anion lattice position and the lattice parameter. what i am doing is 1) first i take reported struct file from literature 2)After initialization i run "min_lapw" to get relaxed lattice position. 3)then i run x optimize for lattice parameter optimization. 4) After that what i get is relaxed position at unoptimized lattice parameter. My problem is 1)The optimized lattice parameter that i am getting is quite high from reported lattice parameter (~ 0.06 angstrom large). 2) the band gap that i get is lower than reported (~0.4 eV below) after mbj run. 3) frequently i get QTLB error. Kindly suggest the standard way of looking such problem 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
[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
Re: [Wien] Optic error
I am using WIEN2k_13. On Wed, Dec 28, 2016 at 3:30 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Is this with WIEN2k_13 or WIEN2k_16 ?? > > If it is WIEN2k_16, I'd need your struct file (sent to my private email). > > Regards > > > On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote: > >> Dear all >> >> I am trying to simulate Cu2ZnSnS4 structure. I have done the >> initialization and scf run. Now in property calculation i calculated the >> DOS. However during optical property calculation i am getting error of >> "Cannot allocate array - overflow on array size calculation". >> I have used K points equal to 1000 for optic calculation. I also have >> tried with lower no of k points i.e 8, 64 etc. but the problem remained >> same. >> What i am observing is that Kmin, Kmax in the error is showing 1310722. >> which i think is not reasonable. >> >> For optic calculation i have done >> >> x kgen >> x lapw1 >> x lapw2 -fermi >> x optic >> >> after this i am getting this problem >> >> [ambeshst@IITJ_HPC kczgs]$ x optic >> emin,emax,nbvalmax -5.00 >> 3.00 >> creating ust >> kmin,kmax-1310722-1310722-1310722 1310722 1310722 >> 1310722 >> forrtl: severe (179): Cannot allocate array - overflow on array size >> calculation. >> Image PCRoutineLine >> Source >> opticc 004E123A Unknown Unknown >> Unknown >> opticc 004DFDB5 Unknown Unknown >> Unknown >> opticc 00491D26 Unknown Unknown >> Unknown >> opticc 00457215 Unknown Unknown >> Unknown >> opticc 0047AA3A Unknown Unknown >> Unknown >> opticc 0042617A planew_86 >> planew_tmp.f >> opticc 004380FC mom_mat_ 588 >> sph-UP_tmp.f >> opticc 0042064D MAIN__453 >> opmain.f >> opticc 0040337C Unknown Unknown >> Unknown >> libc.so.6 00344221D9C4 Unknown Unknown >> Unknown >> opticc 00403289 Unknown Unknown >> Unknown >> 27.105u 0.040s 0:28.25 96.0%0+0k 0+0io 17pf+0w >> error: command /home/IITJHOME/ambeshst/win2k13mpi/opticc optic.def >> failed >> >> I have checked the memory issue but it should not be the case since i am >> simulating the structure on HPC which has very high memory. >> >> >> 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/wi >> e...@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.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -- > ___ > 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/wi > e...@zeus.theochem.tuwien.ac.at/index.html > -- *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
[Wien] Optic error
Dear all I am trying to simulate Cu2ZnSnS4 structure. I have done the initialization and scf run. Now in property calculation i calculated the DOS. However during optical property calculation i am getting error of "Cannot allocate array - overflow on array size calculation". I have used K points equal to 1000 for optic calculation. I also have tried with lower no of k points i.e 8, 64 etc. but the problem remained same. What i am observing is that Kmin, Kmax in the error is showing 1310722. which i think is not reasonable. For optic calculation i have done x kgen x lapw1 x lapw2 -fermi x optic after this i am getting this problem [ambeshst@IITJ_HPC kczgs]$ x optic emin,emax,nbvalmax -5.003.00 creating ust kmin,kmax-1310722-1310722-1310722 1310722 1310722 1310722 forrtl: severe (179): Cannot allocate array - overflow on array size calculation. Image PCRoutineLine Source opticc 004E123A Unknown Unknown Unknown opticc 004DFDB5 Unknown Unknown Unknown opticc 00491D26 Unknown Unknown Unknown opticc 00457215 Unknown Unknown Unknown opticc 0047AA3A Unknown Unknown Unknown opticc 0042617A planew_86 planew_tmp.f opticc 004380FC mom_mat_ 588 sph-UP_tmp.f opticc 0042064D MAIN__453 opmain.f opticc 0040337C Unknown Unknown Unknown libc.so.6 00344221D9C4 Unknown Unknown Unknown opticc 00403289 Unknown Unknown Unknown 27.105u 0.040s 0:28.25 96.0%0+0k 0+0io 17pf+0w error: command /home/IITJHOME/ambeshst/win2k13mpi/opticc optic.def failed I have checked the memory issue but it should not be the case since i am simulating the structure on HPC which has very high memory. 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
[Wien] error in the optimization process
Dear wien2k users, I am using the ZnO hexagonal struct file whose lattice parameter are H LATTICE,NONEQUIV.ATOMS: 2 MODE OF CALC=RELA unit=ang 3.25 3.25 5.2 90.00 90.00120.00 ATOM -1: X=0. Y=0.6667 Z=0. MULT= 2 ISPLIT= 4 ATOM -1:X= 0.6667 Y=0. Z=0.5000 Zn NPT= 781 R0=0.5000 RMT=1.9500 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=0.6667 Z=0.3813 MULT= 2 ISPLIT= 4 ATOM -2:X= 0.6667 Y=0. Z=0.8813 O NPT= 781 R0=0.0001 RMT=1.6800 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 in the next steps, we initialize the struct file and run the scf, upto this moment there is no change in the struct file and no error occur. but when we initialize the optimization process by varies the lattice parameter in the following order (% wise) -10 -5 0 5 10 we found the error like this ERROR status in test_coa_-10.0 > stop error NN - Error LAPW0 END clmextrapol_lapw has generated a new test.clmsum 0.040u 0.032s 0:00.08 87.5% 0+0k 0+0io 0pf+0w 3.524u 0.048s 0:03.59 99.1% 0+0k 0+0io 0pf+0w DSTART ENDS running dstart in single mode 3.516u 0.064s 0:03.70 96.4% 0+0k 0+0io 0pf+0w DSTART ENDS after this process the lattice parameter of the case.struct file also changes as per my knowledge for this error we need to change the RMT value but my doubt are 1.why lattice parameter are changing in the case.struct file after occuring the error? 2. how lattice parameter in case.struct file is changing? 3. What is correct way to change the rmt? either we need to change the rmt value in the modified case.struct file or first modify the case.struct file with intial lattice parameters and then change the rmt value. 4. how the case_initial.struct file is modified in the optimization process? because it remains same after occuring the error 5. So suppose we have modified the case.struct file and do the optimization so in this way we have two option to use the struct file 1.case.struct 2.case_initial.struct by default case_initial.struct file is selected but we are changing in the case.struct file. which file will be used for optimization process and other properties calculation?? 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
[Wien] Basic information
Dear Wien2K users I am simulating one quaternary semiconductor Cu2ZnSnS4. I am currently facing QTLB- error problem with with Cu atom. I have changed parameter as per your suggestion given in the frequently asked question. So i modified RMT value, Lmax , E parameter and also i also redued the RMT initially in the force minimization upto 5%. but still i am facing the same problem during the scf run. I have modified the case,in1c file upto this lebel. WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 6.00 144 (R-MT*K-MAX; MAX L IN WF, V-NMT 3.04 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW So please tell me about what is the maximum and minimum criteria of these RMT value, Lmax , E parameter and also tell me about how these parameters will effect the ground state properties. 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
Re: [Wien] Fwd: Phonopy
Dear Blaha yes ,We got total forces at the end of scf files. in all four (1,2,3,4.scf) cases similar as is given below TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 1.990164939-2.355025345 -65.852619662 partial forces :FGL002: 2.ATOM 1.657758789-1.528141986 -64.563203275 partial forces :FGL003: 3.ATOM 2.013110308-1.951678770 -64.915794333 partial forces :FGL004: 4.ATOM 2.451424441-3.530262985 -64.201093381 partial forces :FGL005: 5.ATOM 2.294023235-2.328282552 -66.121235468 partial forces :FGL006: 6.ATOM 2.281756255-2.503371769 -65.852014480 partial forces :FGL007: 7.ATOM 2.483043895-2.268896721 -65.759165770 partial forces :FGL008: 8.ATOM 2.251816983-2.203155260 -65.936127413 partial forces :FGL009: 9.ATOM-3.052289087 2.939861042 -66.094300563 partial forces :FGL010: 10.ATOM-0.599014079 3.263575430 -65.959690814 partial forces :FGL011: 11.ATOM-3.223069731 0.791636940 -66.022929979 partial forces :FGL012: 12.ATOM-2.242891255 2.324666166 -65.733212483 partial forces :FGL013: 13.ATOM-2.199401257 2.094741650 -65.160993875 partial forces :FGL014: 14.ATOM-2.473559698 2.305400782 -66.496348972 partial forces :FGL015: 15.ATOM-2.302700322 2.579912628 -65.824566358 partial forces :FGL016: 16.ATOM-2.250917678 2.324730213 -65.670671242 partial forces :FGL017: 17.ATOM 0.214944844-0.284376783 -15.836377639 partial forces :FGL018: 18.ATOM 0.297510232-0.303509473 -14.441741135 partial forces :FGL019: 19.ATOM 0.293112648-0.291986071 -14.422855669 partial forces :FGL020: 20.ATOM 0.281616807-0.261084822 -14.465997554 partial forces :FGL021: 21.ATOM 0.271838320-0.285211390 -14.327164373 partial forces :FGL022: 22.ATOM 0.305299216-0.276612467 -14.366359346 partial forces :FGL023: 23.ATOM 0.265761316-0.302861429 -14.401710048 partial forces :FGL024: 24.ATOM 0.291894876-0.275752692 -14.331712080 partial forces :FGL025: 25.ATOM-0.265260467 0.279435202 -14.331092051 partial forces :FGL026: 26.ATOM-0.330767287 0.255016650 -14.313112143 partial forces :FGL027: 27.ATOM-0.253125457 0.320850994 -14.322299591 partial forces :FGL028: 28.ATOM-0.296503620 0.285197097 -14.390960216 partial forces :FGL029: 29.ATOM-0.398359429 0.434231849 -14.354896890 partial forces :FGL030: 30.ATOM-2.507166788-0.842105453 -15.130272087 partial forces :FGL031: 31.ATOM 0.223976324 1.244921444 -14.738357888 partial forces :FGL032: 32.ATOM-0.277295252 0.286440989 -14.423164962 partial forces ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ (END) Thanks On Tue, Jun 14, 2016 at 5:43 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > phonopy (and I) has asked you if at the end of the file 2.scf there are > lines (for all atoms) with > > :FGL0xx .. total > > where xx referes to atom-numbers. > > Yes or no ? > > > On 06/14/2016 02:05 PM, GOUTAM KUMAR GUPTA wrote: > >> Dear Sir, >> >> We are using the wurzite (structure) of ZnS. >> I know that phonopy want primitive cell so i choose the P cell only. >> Yes, we have mailed the infromation which the phonopy print after the >> last command line >> that is >> mbeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf >> _ >> >>_ __ | |__ ___ _ __ ___ _ __ _ _ >> | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | >> | |_) | | | | (_) | | | | (_) || |_) | |_| | >> | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | >> |_||_||___/ >>1.10.0 >> >> ** >> Wien2k FORCE_SETS support is experimental. >> Your feedback would be appreciated. >> ** >> It is assumed that there is no symmetrically-equivalent atoms in >> '1.scf' at wien2k calculation. >> >> Drift force of 1.scf >>0.00053796 -0.00033949 -0.08833666 >> This drift force was subtracted from forces. >> 2.scf does not contain necessary information. >> Plese check if there are "FGL" lines with >> "total forces" are required. >> FORCE_SETS could not be created. >>
Re: [Wien] Fwd: Phonopy
Dear Luis, I gave the command for fornce minimization run -fc 0.1 thank you On Tue, Jun 14, 2016 at 5:05 PM, Luis Ogando <lcoda...@gmail.com> wrote: > Dear Dr. Gupta, > >When you calculated the energy for each one of the supercells generated > by phonopy, did you use the "-fc" option for force convergence in the > "run_lapw" command ? >All the best, > Luis > > > > 2016-06-14 5:38 GMT-03:00 GOUTAM KUMAR GUPTA <pg201381...@iitj.ac.in>: > >> Dear sir >> I want to calculate the phonon spectrum of ZnS using the phonopy 1.10.0. >> so in this order, i followed these steps: >> mkstruct >> init_lapw >> phonopy --wien2k -c ZnS.struct -d --dim="2 2 2" >> so it generate the four files >> ZnS.structS-001 >> ZnS.structS-002 >> ZnS.structS-003 >> ZnS.structS-004 >> after this process, i calculated the scf file of each struct file by >> making directory of each struct file separetly then copy into the ZnS >> directory then i would like to compute the total force so i gave the >> command " phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf " >> which showing the following error >> >> [ambeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf >> _ >> _ __ | |__ ___ _ __ ___ _ __ _ _ >> | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | >> | |_) | | | | (_) | | | | (_) || |_) | |_| | >> | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | >> |_||_||___/ >> 1.10.0 >> >> ** >> Wien2k FORCE_SETS support is experimental. >> Your feedback would be appreciated. >> ** >> It is assumed that there is no symmetrically-equivalent atoms in >> '1.scf' at wien2k calculation. >> >> Drift force of 1.scf >> 0.00053796 -0.00033949 -0.08833666 >> This drift force was subtracted from forces. >> 2.scf does not contain necessary information. >> Plese check if there are "FGL" lines with >> "total forces" are required. >> FORCE_SETS could not be created. >> _ >>___ _ __ __| | >> / _ \ '_ \ / _` | >> | __/ | | | (_| | >> \___|_| |_|\__,_| >> >> -- >> *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 >> >> > > ___ > 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 > > -- *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
Re: [Wien] Fwd: Phonopy
Dear Sir, We are using the wurzite (structure) of ZnS. I know that phonopy want primitive cell so i choose the P cell only. Yes, we have mailed the infromation which the phonopy print after the last command line that is mbeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_||_||___/ 1.10.0 ** Wien2k FORCE_SETS support is experimental. Your feedback would be appreciated. ** It is assumed that there is no symmetrically-equivalent atoms in '1.scf' at wien2k calculation. Drift force of 1.scf 0.00053796 -0.00033949 -0.08833666 This drift force was subtracted from forces. 2.scf does not contain necessary information. Plese check if there are "FGL" lines with "total forces" are required. FORCE_SETS could not be created. _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| In addition, i also checked the scf file fo each struct file which is looking good as per knowledge. in the last of the scf file gives the sum of forces. thank you On Tue, Jun 14, 2016 at 3:18 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Did you check what phonopy prints at the very end > > > 2.scf does not contain necessary information. > > Plese check if there are "FGL" lines with > > "total forces" are required. > > Nobody can guess what happened, without more details. > > PS: Is this cubic (zinkblende) or wurzite (hexagonal) ZnS ??? > > Remember Phonopy wants P cells only (no F), and in addition in some cases > we had problems with hexagonal cases (but others as yours, namely to few > displacements and thus wrong phonons) > > > > On 06/14/2016 10:38 AM, GOUTAM KUMAR GUPTA wrote: > >> Dear sir >> I want to calculate the phonon spectrum of ZnS using the phonopy >> 1.10.0. so in this order, i followed these steps: >> mkstruct >> init_lapw >> phonopy --wien2k -c ZnS.struct -d --dim="2 2 2" >> so it generate the four files >> ZnS.structS-001 >> ZnS.structS-002 >> ZnS.structS-003 >> ZnS.structS-004 >> after this process, i calculated the scf file of each struct file by >> making directory of each struct file separetly then copy into the ZnS >> directory then i would like to compute the total force so i gave the >> command " phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf " >> which showing the following error >> >> [ambeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf >> _ >>_ __ | |__ ___ _ __ ___ _ __ _ _ >> | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | >> | |_) | | | | (_) | | | | (_) || |_) | |_| | >> | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | >> |_||_||___/ >>1.10.0 >> >> ** >> Wien2k FORCE_SETS support is experimental. >> Your feedback would be appreciated. >> ** >> It is assumed that there is no symmetrically-equivalent atoms in >> '1.scf' at wien2k calculation. >> >> Drift force of 1.scf >>0.00053796 -0.00033949 -0.08833666 >> This drift force was subtracted from forces. >> 2.scf does not contain necessary information. >> Plese check if there are "FGL" lines with >> "total forces" are required. >> FORCE_SETS could not be created. >> _ >> ___ _ __ __| | >>/ _ \ '_ \ / _` | >> | __/ | | | (_| | >>\___|_| |_|\__,_| >> >> -- >> *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 >> >> > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX:
[Wien] Fwd: Phonopy
Dear sir I want to calculate the phonon spectrum of ZnS using the phonopy 1.10.0. so in this order, i followed these steps: mkstruct init_lapw phonopy --wien2k -c ZnS.struct -d --dim="2 2 2" so it generate the four files ZnS.structS-001 ZnS.structS-002 ZnS.structS-003 ZnS.structS-004 after this process, i calculated the scf file of each struct file by making directory of each struct file separetly then copy into the ZnS directory then i would like to compute the total force so i gave the command " phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf " which showing the following error [ambeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_||_||___/ 1.10.0 ** Wien2k FORCE_SETS support is experimental. Your feedback would be appreciated. ** It is assumed that there is no symmetrically-equivalent atoms in '1.scf' at wien2k calculation. Drift force of 1.scf 0.00053796 -0.00033949 -0.08833666 This drift force was subtracted from forces. 2.scf does not contain necessary information. Plese check if there are "FGL" lines with "total forces" are required. FORCE_SETS could not be created. _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| -- *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
