Re: [Wien] plane wave exhausted error
Edit your cif file and change S1 S2- 2 d 0. 0.6667 0.25(2) 1. 0 d to S1 S2- 2 d 0. 0.6667 0.25(2) 1. 0 d PS: cif2struct has already an automatic fix for inaccurate positions for hexagonal symmetry, but not yet for trigonal cases. The next version of cif2struct will have it. On 1/24/20 12:54 PM, shamik chakrabarti wrote: Dear Wien2k users, We are trying to simulate the properties of SnS2. We have created a struct file from cif file of SnS2 and then have modified the structure according to rietveld refinement. However we are getting error "plane wave exhausted" due to the wrong struct file created during initialization. I am sending both the cif file and the modified struct files herewith this mail for your reference. We are getting this wrong struct file during "save structure". Please convey us what we are supposed to do. Thanks in advance. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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.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/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] plane wave exhausted error
Dear Gavin, Thanks a lot!. Our problem is solved & the calculation is running fine. with regards, On Fri, 24 Jan 2020 at 17:52, Gavin Abo wrote: > Look at your "SnS2_Vopt_GGA_initial.struct" file (with text editor [1]). > > I see: > > ... > > H LATTICE,NONEQUIV.ATOMS: 2164_P-3m1 > > ... > > ATOM -2: X=0. Y=0.6667 Z=0.23026000 > > ... > > Refer to the previous mailing list post last week and links herein [2] > about why 0. and 0.6667 cannot be used for 1/3 (e.g., needs to > be 0.) and 2/3, respectively. > [1] https://en.wikipedia.org/wiki/List_of_text_editors > [2] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19486.html > > On 1/24/2020 4:54 AM, shamik chakrabarti wrote: > > Dear Wien2k users, > We are trying to simulate the properties > of SnS2. We have created a struct file from cif file of SnS2 and then have > modified the structure according to rietveld refinement. However we are > getting error "plane wave exhausted" due to the wrong struct file created > during initialization. I am sending both the cif file and the modified > struct files herewith this mail for your reference. > > We are getting this wrong struct file during "save structure". > > Please convey us what we are supposed to do. Thanks in advance. > > with regards, > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > > ___ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] plane wave exhausted error
Look at your "SnS2_Vopt_GGA_initial.struct" file (with text editor [1]). I see: ... H LATTICE,NONEQUIV.ATOMS: 2164_P-3m1 ... ATOM -2: X=0. Y=0.6667 Z=0.23026000 ... Refer to the previous mailing list post last week and links herein [2] about why 0. and 0.6667 cannot be used for 1/3 (e.g., needs to be 0.) and 2/3, respectively. [1] https://en.wikipedia.org/wiki/List_of_text_editors [2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19486.html On 1/24/2020 4:54 AM, shamik chakrabarti wrote: Dear Wien2k users, We are trying to simulate the properties of SnS2. We have created a struct file from cif file of SnS2 and then have modified the structure according to rietveld refinement. However we are getting error "plane wave exhausted" due to the wrong struct file created during initialization. I am sending both the cif file and the modified struct files herewith this mail for your reference. We are getting this wrong struct file during "save structure". Please convey us what we are supposed to do. Thanks in advance. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] plane wave exhausted error
Dear Wien2k users, We are trying to simulate the properties of SnS2. We have created a struct file from cif file of SnS2 and then have modified the structure according to rietveld refinement. However we are getting error "plane wave exhausted" due to the wrong struct file created during initialization. I am sending both the cif file and the modified struct files herewith this mail for your reference. We are getting this wrong struct file during "save structure". Please convey us what we are supposed to do. Thanks in advance. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India SnS2.cif Description: Binary data SnS2_Vopt_GGA_initial.struct Description: Binary data ___ 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] plane wave exhausted
Dear wien2k experts, I am running one peroskite structure. Initially I was facing dtsrt error. But with the help from Lyudmila I have solved the problem and there is no error in the initialization process. But when I am running scf I am getting the following error: Error in LAPW1 'LOPW' - Plane waves exhausted The possible reason for the this error is: (1) Increase the RK max value (2) see the precession for the atomic position which is sensitive for space group 194. For example 0.33367 should be o.3337 (3) change lo+apw. possibility 1 and 2 I have done. For (1) I have set rk value up to 9.5 and for (2) I have carefully checked. But I am getting same error. For the third I have not checked because I donot know how to do this. I am using wien2k_12. I am attaching the structure file and *.rsp file. final_cal_1.struct.tar.gz Description: GNU Zip compressed data final_cal_1.rsp.tar.gz Description: GNU Zip compressed data ___ 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] plane wave exhausted
Hello wasim, There's a patch that resolves this error. I can't immediately find it in the archives so I'll attach it. I'm not certain if there are any more elegant solutions remaining, if not then you'll have to add the patch and recompile. Regards, Michael Sluydts Op 14/06/2013 13:57, wasim raja Mondal schreef: Dear wien2k experts, I am running one peroskite structure. Initially I was facing dtsrt error. But with the help from Lyudmila I have solved the problem and there is no error in the initialization process. But when I am running scf I am getting the following error: Error in LAPW1 'LOPW' - Plane waves exhausted The possible reason for the this error is: (1) Increase the RK max value (2) see the precession for the atomic position which is sensitive for space group 194. For example 0.33367 should be o.3337 (3) change lo+apw. possibility 1 and 2 I have done. For (1) I have set rk value up to 9.5 and for (2) I have carefully checked. But I am getting same error. For the third I have not checked because I donot know how to do this. I am using wien2k_12. I am attaching the structure file and *.rsp file. ___ 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 SUBROUTINE LOPW(NAT) ! use matrices, only: HSROWS, KZZ, XK, YK, ZK use lolog, only : nlo, ilo use lstapw, only : NV use rotmat, only: ROTIJ, ROTLOC use struk, only : POS, MULT, NDF use parallel, only: myid,abort_parallel IMPLICIT NONE INCLUDE 'param.inc' ! !Scalar Arguments ! INTEGERNAT ! ! .. ! !generates the LAPW (K+G)-vector for local orbitals ! ! .. ! !Locals ! INTEGERIA1, IEQ, IIX, INDEX, J, K, KOFF, L, LM, LMDN INTEGERLMUP, LMX, N, NATX, NATXX, NB, NBM INTEGERJLO,ipass DOUBLE PRECISION HL, RKGM, SX, TPI, check DOUBLE PRECISION ROTV1(3), ROTV2(3), VEC(3) COMPLEX*16 CC ! COMPLEX*16 HH((LOMAX+1)**2*NDF,(LOMAX+1)**2*NDF) COMPLEX*16 HH((2*LOMAX+1)*48,(2*LOMAX+1)*48) COMPLEX*16 SF(NDF), YL(0:(LOMAX+1)**2) !,nv:HSROWS) ! !External Subroutines ! EXTERNAL ROTATE, YLM ! !Intrinsic Functions ! INTRINSIC ATAN, DCMPLX, DCONJG, EXP, SQRT ! ! ** Maybe Experiment ** DOUBLE PRECISION VEC2(3), TMP1, TMP2 ! TPI = 8.0D+0*ATAN(1.0D+0) ! check=2.0D-2 ipass=0 1continue check=check/2.d0 KOFF = NV IA1 = 0 DO 140 N = 1, NAT DO 130 L = 0, LOMAX !IF (LOOR(L,N)) THEN do jlo=1,ilo(l,n) LMDN = L*L + 1 LMUP = (L+1)*(L+1) INDEX = 0 NB = 0 NBM = MULT(N)*(1+LMUP-LMDN) DO 120 IEQ = 1, MULT(N) DO 110 LM = LMDN, LMUP NB = NB + 1 K = KOFF + NB 10CONTINUE INDEX = INDEX + 1 IF (INDEX .GT. NV) GOTO 900 ! WRITE (6,*) 'INDEX,K,N,L,IEQ,LM',INDEX,K,N,L,IEQ,LM KZZ(1,K) = KZZ(1,INDEX) KZZ(2,K) = KZZ(2,INDEX) KZZ(3,K) = KZZ(3,INDEX) XK(K) = XK(INDEX) YK(K) = YK(INDEX) ZK(K) = ZK(INDEX) RKGM = SQRT(XK(K)*XK(K)+YK(K)*YK(K)+ZK(K)*ZK(K)) IF (NBM .NE. 1) THEN DO 20 NATX = 1, MULT(N) NATXX = IA1 + NATX SX = KZZ(1,K)*POS(1,NATXX) + KZZ(2,K)*POS(2,NATXX) + KZZ(3,K)*POS(3,NATXX) ! SF(NATX) = EXP(DCMPLX(0.0D+0,TPI*SX)) SF(NATX) = DCMPLX(DCOS(TPI*SX),DSIN(TPI*SX)) 20 CONTINUE IIX = 0 DO 50 NATX = 1, MULT(N) IF (RKGM .LE. 1.0D-5) THEN DO 30 LMX = LMDN, LMUP !YL(LMX-1,K) = (0.0D+0,0.0D+0) YL(LMX-1) = 0.0D0 30 CONTINUE ! YL(0,K) = (1.0D+0,0.0D+0) YL(0) = 1.D0 ELSE VEC(1) = XK(K) VEC(2) = YK(K) VEC(3) = ZK(K) CALL ROTATE(VEC,ROTIJ(1,1,IA1+NATX),ROTV1)
