Re: [Wien] lapw0 hang with mbj calculation for slab
Switch to PBE for one iteration. Increase IFFTfactor from 2 to 4 in case.in0 (and, most likely, reduce RKMAX) Am 18.10.2013 05:55, schrieb alpa dashora: Dear Prof. Blaha and Wien2k users, I am trying to run mbj calculation for MoS2 10 layer slab. After few cycles lapw0 hanged. I have seen the earlier posts discussed on the same topics. I have used the vxclm2.f file as provided by Prof. Blaha and removed case.in0_grr file. I have also increased the Rmt*Kmax up to 9 but still I am not able to solve my problem. Please suggest any other solution for this error or any other method to calculate the correct band gap. Thanks in advance. With kind regards, -- Alpa Dashora ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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] lapw0 hang with mbj calculation for slab
Hi, Most likely the problem is due to the Newton iteration procedure in brj.f which does not stop. Replace this subroutine by the one that I attached (it is based on an analytical representation of the solution). By the way, it is nonsense to calculate the average of grad rho/rho when there is vacuum. So, fix the value of c to the one obtained for the bulk. F. Tran On Fri, 18 Oct 2013, alpa dashora wrote: Dear Prof. Blaha and Wien2k users, I am trying to run mbj calculation for MoS2 10 layer slab. After few cycles lapw0 hanged. I have seen the earlier posts discussed on the same topics. I have used the vxclm2.f file as provided by Prof. Blaha and removed case.in0_grr file. I have also increased the Rmt*Kmax up to 9 but still I am not able to solve my problem. Please suggest any other solution for this error or any other method to calculate the correct band gap. Thanks in advance. With kind regards, -- Alpa Dashora subroutine brj(rho,grho,g2rho,tau,vxbrj,ir) !A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989). !A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006). !E. Proynov, Z. Gan, and J. Kong, Chem. Phys. Lett. 455, 103 (2008). use xcparam implicit real*8(a-h,o-z) real*8 :: a(1:3), b(0:5), c(0:5), d(0:5), e(0:5), yp(0:5) save iint,isphere data iint/0/,isphere/0/ pi = 4d0*atan(1d0) vxbrj = 0d0 if (rho .gt. 1d-18) then tautf = (3d0/10d0)*(3d0*pi**2)**(2d0/3d0)*(2d0*rho)**(5d0/3d0) tauw = 0.125d0*grho*grho*2.d0/rho if (tau.lt.tauw) then tau_falsch=tau tau=tauw endif if (tau.eq.tauw .and. rho.lt.10.d0.and.ir.lt.900.and.isphere.eq.0) then print*,'sphere:rho,tauw,grho,g2rho',rho,tau,grho,g2rho,'tauwrong=',tau_falsch isphere=1 endif if (tau.eq.tauw .and. ir.gt.900.and.iint.lt.10) then print*,'int:rho,tauw,grho,g2rho',rho,tau,grho,g2rho,'tauwrong=',tau_falsch iint=iint+1 endif a(1) = 1.5255251812009530d0 a(2) = 0.4576575543602858d0 a(3) = 0.4292036732051034d0 c(0) = 0.7566445420735584d0 c(1) = -2.6363977871370960d0 c(2) = 5.4745159964232880d0 c(3) = -12.657308127108290d0 c(4) = 4.1250584725121360d0 c(5) = -30.425133957163840d0 b(0) = 0.4771976183772063d0 b(1) = -1.7799813494556270d0 b(2) = 3.8433841862302150d0 b(3) = -9.5912050880518490d0 b(4) = 2.1730180285916720d0 b(5) = -30.425133851603660d0 d(0) =0.4435009886795587d0 d(1) =0.58128653604457910d0 d(2) = 66.742764515940610d0 d(3) = 434.26780897229770d0 d(4) = 824.7765766052239000d0 d(5) = 1657.9652731582120d0 e(0) =0.3347285060926091d0 e(1) =0.47917931023971350d0 e(2) = 62.392268338574240d0 e(3) = 463.14816427938120d0 e(4) = 785.2360350104029000d0 e(5) = 1657.96296822327300d0 dd = tau - 0.25d0*grho**2/rho q = (g2rho - 1.6d0*dd)/6d0 if (abs(q) .gt. 1d-18) then y = (2d0/3d0)*pi**(2d0/3d0)*rho**(5d0/3d0)/q do i=0, 5 yp(i) = y**i enddo if (y .le. 0d0) then g = -atan(a(1)*y + a(2)) + a(3) p1 = sum(c(0:5)*yp(0:5)) p2 = sum(b(0:5)*yp(0:5)) elseif (y .gt. 0d0) then z = 2.085749716493756d0*y g = log(sqrt(1d0 + 1d0/z**2) + 1d0/z) + 2d0 p1 = sum(d(0:5)*yp(0:5)) p2 = sum(e(0:5)*yp(0:5)) endif if (abs(p2) .gt. 1d-18) then x = g*p1/p2 if (abs(x) .gt. 1d-18) then vxbrj = -2d0*pi**(1d0/3d0)*rho**(1d0/3d0)*exp(x/3d0)/x*(1d0 - exp(-x) - 0.5d0*x*exp(-x)) if (tau .ge. 0d0) then vxbrj = xcconst*vxbrj + (3d0*xcconst-2d0)*sqrt(5d0/12d0)/pi*sqrt(tau/rho) else vxbrj = xcconst*vxbrj - (3d0*xcconst-2d0)*sqrt(5d0/12d0)/pi*sqrt(abs(tau/rho)) endif endif endif endif endif return end ___ 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] lapw0 hang with mbj calculation for slab
Dear Prof. Blaha, Thanks for reply. I am unable to understand the reply. In only one iteration FFT factor should be 4 or for complete mbj cycle it should be same or again changed to 2. Should I remove case.in0_grr file? Please clear it. With regards, On Fri, Oct 18, 2013 at 11:30 AM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: Switch to PBE for one iteration. Increase IFFTfactor from 2 to 4 in case.in0 (and, most likely, reduce RKMAX) Am 18.10.2013 05:55, schrieb alpa dashora: Dear Prof. Blaha and Wien2k users, I am trying to run mbj calculation for MoS2 10 layer slab. After few cycles lapw0 hanged. I have seen the earlier posts discussed on the same topics. I have used the vxclm2.f file as provided by Prof. Blaha and removed case.in0_grr file. I have also increased the Rmt*Kmax up to 9 but still I am not able to solve my problem. Please suggest any other solution for this error or any other method to calculate the correct band gap. Thanks in advance. With kind regards, -- Alpa Dashora __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- --**--- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at --**--- __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Alpa Dashora ___ 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] lapw0 hang with mbj calculation for slab
For mBJ it is ALWAYS a good idea to use a larger IFFTfactor (complete cycle). For a surface, case.in0_grr should not be present. However, you need a file case.grr (normally prepared when case.in0_grr is present). This file (or the corresponding avrg [(grad rho)/rho] value) should be taken from a corresponding bulk calculation. On 10/18/2013 12:37 PM, alpa dashora wrote: Dear Prof. Blaha, Thanks for reply. I am unable to understand the reply. In only one iteration FFT factor should be 4 or for complete mbj cycle it should be same or again changed to 2. Should I remove case.in0_grr file? Please clear it. With regards, On Fri, Oct 18, 2013 at 11:30 AM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: Switch to PBE for one iteration. Increase IFFTfactor from 2 to 4 in case.in0 (and, most likely, reduce RKMAX) Am 18.10.2013 05:55, schrieb alpa dashora: Dear Prof. Blaha and Wien2k users, I am trying to run mbj calculation for MoS2 10 layer slab. After few cycles lapw0 hanged. I have seen the earlier posts discussed on the same topics. I have used the vxclm2.f file as provided by Prof. Blaha and removed case.in0_grr file. I have also increased the Rmt*Kmax up to 9 but still I am not able to solve my problem. Please suggest any other solution for this error or any other method to calculate the correct band gap. Thanks in advance. With kind regards, -- Alpa Dashora _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- --__--- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at --__--- _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Alpa Dashora ___ 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: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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] lapw0 hang with mbj calculation for slab
Can you please remove my name (my email address= n...@uaeu.ac.ae) from your mailing List. Please do. I would appreciate that very much. Thanks! ** Dr. Nacir Tit Professor of Computational Physics Physics Department UAE University Al-Ain United Arab Emirates Tel: +971 3 7136 326 Fax: +971 3 7671 291 Email: n...@uaeu.ac.ae ** From: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Friday, October 18, 2013 3:36 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] lapw0 hang with mbj calculation for slab For mBJ it is ALWAYS a good idea to use a larger IFFTfactor (complete cycle). For a surface, case.in0_grr should not be present. However, you need a file case.grr (normally prepared when case.in0_grr is present). This file (or the corresponding avrg [(grad rho)/rho] value) should be taken from a corresponding bulk calculation. On 10/18/2013 12:37 PM, alpa dashora wrote: Dear Prof. Blaha, Thanks for reply. I am unable to understand the reply. In only one iteration FFT factor should be 4 or for complete mbj cycle it should be same or again changed to 2. Should I remove case.in0_grr file? Please clear it. With regards, On Fri, Oct 18, 2013 at 11:30 AM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: Switch to PBE for one iteration. Increase IFFTfactor from 2 to 4 in case.in0 (and, most likely, reduce RKMAX) Am 18.10.2013 05:55, schrieb alpa dashora: Dear Prof. Blaha and Wien2k users, I am trying to run mbj calculation for MoS2 10 layer slab. After few cycles lapw0 hanged. I have seen the earlier posts discussed on the same topics. I have used the vxclm2.f file as provided by Prof. Blaha and removed case.in0_grr file. I have also increased the Rmt*Kmax up to 9 but still I am not able to solve my problem. Please suggest any other solution for this error or any other method to calculate the correct band gap. Thanks in advance. With kind regards, -- Alpa Dashora _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- --__--- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at --__--- _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Alpa Dashora ___ 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: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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
[Wien] lapw0 hang with mbj calculation for slab
Dear Prof. Blaha and Wien2k users, I am trying to run mbj calculation for MoS2 10 layer slab. After few cycles lapw0 hanged. I have seen the earlier posts discussed on the same topics. I have used the vxclm2.f file as provided by Prof. Blaha and removed case.in0_grr file. I have also increased the Rmt*Kmax up to 9 but still I am not able to solve my problem. Please suggest any other solution for this error or any other method to calculate the correct band gap. Thanks in advance. With kind regards, -- Alpa Dashora ___ 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
