[Wien] help required
grep :RKM case.scf It will tell you, what the actual RKMax is, which was reduced automatically due to the NMATMAX value set during installation of WIEN2k (memory-limitation). Am 17.03.2012 03:47, schrieb arqum hashmi: Dear users previously i asked about one system with 50 atoms in a unit cell. Now i am runing another system for surface spin polarized calculation with 50 atoms in unit cell and after initialization. i start scf calculation with energy and charge convergence criteria 0.0001. during scf cycle it gives these warnings. hashumi at spin4:/data2/hashumi/WIEN2k/surface104 grep -e :WARN *.scf :WARN : WARNING: RKmax reduced due to NMATMAX :WARN : WARNING: RKmax reduced due to NMATMAX :WARN : QTL-B value eq. 2.25 in Band of energy -0.44459 ATOM= 24 L= 1 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new :WARN : QTL-B value eq. 2.43 in Band of energy -0.39736 ATOM= 10 L= 1 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new :WARN : WARNING: RKmax reduced due to NMATMAX :WARN : WARNING: RKmax reduced due to NMATMAX :WARN : RESULT OF INTEGRATION: 460.04827; SHOULD BE: 460.0 :WARN : RESULT OF INTEGRATION: 460.04827; SHOULD BE: 460.0 :WARN : WARNING: RKmax reduced due to NMATMAX :WARN : WARNING: RKmax reduced due to NMATMAX :WARN : WARNING: RKmax reduced due to NMATMAX :WARN : WARNING: RKmax reduced due to NMATMAX :WARN : WARNING: RKmax reduced due to NMATMAX :WARN : WARNING: RKmax reduced due to NMATMAX :WARN : WARNING: RKmax reduced due to NMATMAX :WARN : WARNING: RKmax reduced due to NMATMAX :WARN : WARNING: RKmax reduced due to NMATMAX :WARN : WARNING: RKmax reduced due to NMATMAX :WARN : WARNING: RKmax reduced due to NMATMAX :WARN : WARNING: RKmax reduced due to NMATMAX should i change the values as given in warnings and start again these calculation or these are ignorable??? i will be very thankful to you. Thanks and Regards Arqum Hashmi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] STOP CORE END
My guess: there is no error at all here. Depending on the OS and compiler (and/or compiler settings?), the 'end' message can be different. Probably the piece of code in SRC_lcore was compiled in a different way (even with a different compiler?) then the rest of your wien2k installation. Maybe you copied the lcore executable from somewhere else? If your calculation converges, and if there are no error messages in case.dayfile (what does it tell about lcore there?), then you should not worry about this. Stefaan I want to run an oxide material for optical properties with MBJ.But in each of my cycles ?stop core end? line appears after ?LAPW2 END?. The MBJ cycles are executed successfully with each cycle having this ?stop core end line? Because of this I am unable to find optical property graphs . Can anyone tell me about nature of this line ? what should I do to avoid this line? I have tried multiple times by changing different parameters but not able to execute it properly hup: Command not found. LAPW0 END LAPW0 END LAPW1 END LAPW2 END STOP CORE END MIXER END MIXER END ec cc and fc_conv 0 1 1 Looking for help and guidance. Best regards Masood Hope to see a solution very soon Thanks ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Emax in case.in1 within spin-orbit coupling calculations
Dear all, I have some question on calculation including spin-orbit coupling (SOC). In according to the manual, the second-variational procedure requires to include many more unoccupied states to be calculated. And it can be controlled by increasing the energy maximum (Emax) which eigenvalues shall be searched. For the Emax which defines the number of eigenvalues to be calculated, I have used Emax=2.5 Ry in non-SOC and 5.0 Ry for SOC. Thus, the number of eigenvalues in SOC calculation were increased by about 2 times larger than that of non-SOC. And also I have check the convergence in the function of Emax value. For non-SOC calculations, it does not depend on Emax value as expected. However in the case of SOC calculations, total energy was depend on the Emax value. Larger Emax results the total energy go down. But up to 10Ry of Emax, I cannot find convergence in total energy. You can find the numbers below. system : Bismuth bulk (including SOC) ; total energy Emax = 2 ; E(total) = -86326.2333 Ry Emax = 2.5 ; E(total) = -86326.2420 Ry Emax = 3 ; E(total) = -86326.2454 Ry Emax = 4 ; E(total) = -86326.2527 Ry Emax = 5 ; E(total) = -86326.2577 Ry Emax = 7 ; E(total) = -86326.2634 Ry Emax = 10 ; E(total) = -86326.2662 Ry Questions are, 1. Why the unoccupied states affect the total energy in the case of SOC been included? 2. Is there appropriate suggestions taking Emax value? 3. Should the total energy converged as the function of Emax? 4. Within same Emax restriction (i.e. same parameters), could the total energy be compared between different geometries? Thank you. Best regards, Hyun-Jung Kim. Hyun-Jung Kim (Ph.D student)| phone : ++82 10 7335 7889 Department of Physics | Hanyang University | e-mail: angpangmokjang at hanmail.net 17 Haengdang-Dong | 133-791 Seongdong-Ku,Seoul/Korea| www: http://physics.hanyang.ac.kr/~sst/ -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120319/ae2cbfec/attachment.htm
[Wien] another criteria for the option 6 of the optimization
Dear P.Blaha and Wien2k Users, My case is orthorhombic and I used the option 6 of the optimization in which the A,B and C vary (3D-case) ,after the termination of the calculations i should choise only the valeus of A,B and C that give the minimal energy , my question does it sufficient or i should do also another criteria like the options 3 and/or 4? thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120319/daa46ce4/attachment.htm
[Wien] Emax in case.in1 within spin-orbit coupling calculations
Dear all, I have some question on calculation including spin-orbit coupling (SOC). In according to the manual, the second-variational procedure requires to include many more unoccupied states to be calculated. And it can be controlled by increasing the energy maximum (Emax) which eigenvalues shall be searched. For the Emax which defines the number of eigenvalues to be calculated, I have used Emax=2.5 Ry in non-SOC and 5.0 Ry for SOC. Thus, the number of eigenvalues in SOC calculation were increased by about 2 times larger than that of non-SOC. And also I have check the convergence in the function of Emax value. For non-SOC calculations, it does not depend on Emax value as expected. However in the case of SOC calculations, total energy was depend on the Emax value. Larger Emax results the total energy go down. But up to 10Ry of Emax, I cannot find convergence in total energy. You can find the numbers below. system : Bismuth bulk (including SOC) ; total energy Emax = 2 ; E(total) = -86326.2333 Ry Emax = 2.5 ; E(total) = -86326.2420 Ry Emax = 3 ; E(total) = -86326.2454 Ry Emax = 4 ; E(total) = -86326.2527 Ry Emax = 5 ; E(total) = -86326.2577 Ry Emax = 7 ; E(total) = -86326.2634 Ry Emax = 10 ; E(total) = -86326.2662 Ry Questions are, 1. Why the unoccupied states affect the total energy in the case of SOC been included? 2. Is there appropriate suggestions taking Emax value? 3. Should the total energy converged as the function of Emax? 4. Within same Emax restriction (i.e. same parameters), could the total energy be compared between different geometries? Thank you. Best regards, Hyun-Jung Kim. Hyun-Jung Kim (Ph.D student)| phone : ++82 10 7335 7889 Department of Physics | Hanyang University | e-mail: angpangmokjang at hanmail.net 17 Haengdang-Dong | 133-791 Seongdong-Ku,Seoul/Korea| www: http://physics.hanyang.ac.kr/~sst/ -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120319/be9a99a3/attachment.htm
[Wien] Emax in case.in1 within spin-orbit coupling calculations
Just as the total energy will decrease asymptotically (=forever) if you increase RKMax, it will decrease asymptotically if you increase Emax. How do you find the appropriate RKMax? == not by monitoring the total energy as such, but either energy *differences* or your observable property of interest. The same applies here: either you observe the energy difference (between e.g. two cases with a different magnetic order), or you monitor an observable property that depends on spin-orbit coupling (e.g. orbital contribution to the magnetic moment). Stefaan On 19/03/2012 11:26, hyunjung kim wrote: Dear all, I have some question on calculation including spin-orbit coupling (SOC). In according to the manual, the second-variational procedure requires to include many more unoccupied states to be calculated. And it can be controlled by increasing the energy maximum (Emax) which eigenvalues shall be searched. For the Emax which defines the number of eigenvalues to be calculated, I have used Emax=2.5 Ry in non-SOC and 5.0 Ry for SOC. Thus, the number of eigenvalues in SOC calculation were increased by about 2 times larger than that of non-SOC. And also I have check the convergence in the function of Emax value. For non-SOC calculations, it does not depend on Emax value as expected. However in the case of SOC calculations, total energy was depend on the Emax value. Larger Emax results the total energy go down. But up to 10Ry of Emax, I cannot find convergence in total energy. You can find the numbers below. system : Bismuth bulk (including SOC) ; total energy Emax = 2 ; E(total) = -86326.2333 Ry Emax = 2.5 ; E(total) = -86326.2420 Ry Emax = 3 ; E(total) = -86326.2454 Ry Emax = 4 ; E(total) = -86326.2527 Ry Emax = 5 ; E(total) = -86326.2577 Ry Emax = 7 ; E(total) = -86326.2634 Ry Emax = 10 ; E(total) = -86326.2662 Ry Questions are, 1. Why the unoccupied states affect the total energy in the case of SOC been included? 2. Is there appropriate suggestions taking Emax value? 3. Should the total energy converged as the function of Emax? 4. Within same Emax restriction (i.e. same parameters), could the total energy be compared between different geometries? Thank you. Best regards, Hyun-Jung Kim. Hyun-Jung Kim (Ph.D student)| phone : ++82 10 7335 7889 Department of Physics| Hanyang University| e-mail: angpangmokjang at h mailto:hyunjung at fhi-berlin.mpg.deanmail.net http://anmail.net 17 Haengdang-Dong| 133-791 Seongdong-Ku,Seoul/Korea| www: http://physics.hanyang.ac.kr/~sst/ ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Question on spin-orbit coupling calculation
Dear all, I have some question on calculation including spin-orbit coupling (SOC). In according to the manual, the second-variational procedure requires to include many more unoccupied states to be calculated. And it can be controlled by increasing the energy maximum (Emax) which eigenvalues shall be searched. For the Emax which defines the number of eigenvalues to be calculated, I have used Emax=2.5 Ry in non-SOC and 5.0 Ry for SOC. Thus, the number of eigenvalues in SOC calculation were increased by about 2 times larger than that of non-SOC. And also I have check the convergence in the function of Emax value. For non-SOC calculations, it does not depend on Emax value as expected. However in the case of SOC calculations, total energy was depend on the Emax value. Larger Emax results the total energy go down. But up to 10Ry of Emax, I cannot find convergence in total energy. You can find the numbers below. system : Bismuth bulk (including SOC) ; total energy Emax = 2 ; E(total) = -86326.2333 Ry Emax = 2.5 ; E(total) = -86326.2420 Ry Emax = 3 ; E(total) = -86326.2454 Ry Emax = 4 ; E(total) = -86326.2527 Ry Emax = 5 ; E(total) = -86326.2577 Ry Emax = 7 ; E(total) = -86326.2634 Ry Emax = 10 ; E(total) = -86326.2662 Ry Questions are, 1. Why the unoccupied states affect the total energy in the case of SOC been included? 2. Is there appropriate suggestions taking Emax value? 3. Should the total energy converged as the function of Emax? 4. Within same Emax restriction (i.e. same parameters), could the total energy be compared between different geometries? Thank you. Best regards, Hyun-Jung Kim. Hyun-Jung Kim (Ph.D student)| phone : ++82 10 7335 7889 Department of Physics | Hanyang University | e-mail: angpangmokjang at hanmail.net 17 Haengdang-Dong | 133-791 Seongdong-Ku,Seoul/Korea| www: http://physics.hanyang.ac.kr/~sst/ -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120319/1aae7a9b/attachment.htm
[Wien] EF not accurate
18.03.2012 23:29, Zahia Aboub wrote: I use calcul simple for propret? structural at Ni doped SrTiO3, I used the structure to attached and in initialisation utilise separation energie=-6, Rmt*Kmax=5 and K piont =1, but at scf (cucle 1 LAPW2C not finished but give WARNING: EF not accurate , new emin,emax,NE-min,NE-max 0.563205373690868)please halps mi You still do something wrong as you complain to program lapw2c. There is inversion in the struct file used, so lapw2 should be used. In the attachment (1.tar.gz), you'll find files made from your structure file during initialization. Unpack them to a clean directory with a name temp, make: x lstart answer: 5(LDA) -6(energy cutoff) Wait. When it finishes, make: x dstart Wait. When it finishes, make: run_lapw -i 1 Wait not more than 5 minutes (actually 30 seconds). If it does the job, compare with your previous actions and analyze where is the difference. If it does not, make top command in neighboring terminal and see if the hang program really works. Stop the job, compare with files in the second attachment (2.tar.gz) and report us. Attach non-zero errors files, dayfile, output files of the program where the stop occurred, and what top said. Sorry, but it looks like you did not start from the beginning and did not pass through the simple educating cases in the manual. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.pti.udm.ru lyuka17 at mail.ru Skype: lyuka17, lyuka18 http://fti.udm.ru/content/view/25/103/lang,english/ -- -- next part -- A non-text attachment was scrubbed... Name: 1.tar.gz Type: application/x-gzip Size: 2259 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120319/e3431fa8/attachment.gz -- next part -- A non-text attachment was scrubbed... Name: 2.tar.gz Type: application/x-gzip Size: 8068 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120319/e3431fa8/attachment-0001.gz
