Re: [Wien] [SPAM] (no subject)
Dear Jiayi, Please refer to the response from Prof. Blaha below. The treatment is same to all I/O errors because of gfortran. Also, you may note that compiled wien2k by gfortran is very slow. All the best, Zhi Li ### Please add to line 30 an ERR=999 statement: READ(nfile,err=999,end=999) SS_dn(1),SS_dn(2),SS_dn(3),BNAME_dn,NV_dn,NE_dn,WEIGHT_dn and let me know if this fixes the problem for gfortran. Thanks On 12/09/2014 10:18 AM, 李志 wrote: Dear All, Do you have any experience with Wien2k compiled by gfortran 4.8? The compilation finished without error. However, when I do a test, the calculation stops with prompt: At line 30 of file kptin_nv.F Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE It seems the gfortran 4.8 can't interpret the I/O command in kptin_nv.F correctly. I also recompiled with -fno-whole-file option. Unfortunately, the problem still appears. I attach part of kptin_nv.F here. Anyone can help to resolve this problem? 1 SUBROUTINE KPTIN_nv(NV_up,NV_dn,ende,BNAME_up,BNAME_dn,WEIGHT_up,WEIGHT_dn,SS_up,SS_dn,NE_up,NE_dn) 2 3 USE param 4 USE parallel 5 6 IMPLICIT REAL*8(A-H,O-Z) 7 8 #ifdef Parallel 9 include 'mpif.h' 10 #endif 11 12 integer :: NV_up,NV_dn,ende(2) 13 character*10 :: BNAME_up,BNAME_dn 14 real*8 :: WEIGHT_UP,WEIGHT_dn 15 real*8 :: SS_up(3),SS_dn(3) 16 integer :: NE_up,NE_dn 17 integer :: nfile 18 19 20 nfile=8+1 21 if (MYROWHS.eq.0.and.MYCOLHS.eq.0) then 22 READ(nfile,end=998) SS_up(1),SS_up(2),SS_up(3),BNAME_up,NV_up,NE_up,WEIGHT_up 23 goto 111 24 998 ende(1)=1 25 111 continue 26 endif 27 28 nfile=8+2 29 if (MYROWHS.eq.0.and.MYCOLHS.eq.0) then 30 READ(nfile,end=999) SS_dn(1),SS_dn(2),SS_dn(3),BNAME_dn,NV_dn,NE_dn,WEIGHT_dn 31 goto 112 32 999 ende(2)=1 33 112 continue 34 endif 35 36 #ifdef Parallel 37 call mpi_bcast(ende,2,MPI_INTEGER,0,MPI_COMM_WORLD,ierr) 38 call mpi_barrier(MPI_COMM_WORLD,ierr) 39 40 if (ende(1).ne.1) then 41 call mpi_bcast(SS_up,3,MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,ierr) 42 call mpi_bcast(BNAME_up,10,MPI_CHARACTER,0,MPI_COMM_WORLD,ierr) 43 call mpi_bcast(NV_up,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr) 44 call mpi_bcast(NE_up,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr) 45 call mpi_bcast(WEIGHT_up,1,MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,ierr) 46 endif -原始邮件- 发件人: Jiayi Wu jiayi_wu1...@yahoo.com 发送时间: 2015年4月16日 星期四 收件人: wien@zeus.theochem.tuwien.ac.at wien@zeus.theochem.tuwien.ac.at, wien@zeus.theochem.tuwien.ac.at wien@zeus.theochem.tuwien.ac.at 抄送: 主题: [SPAM] [Wien] (no subject) Dear wien2k users: I am a new Wien2k user . I am running version 13.1 on debian7.7.0 compiling with gfortran. The purpose of my calculations is to get the DOS of Fe2CrAl including the spin-orbit coupling. I am following the user guide for this calculation. runsp_lapw save_lapw case_nrel initso_lapw runsp_lapw -so There are the case.inso WFFIL 4 1 0 llmax,ipr,kpot -10. 10.0 emin,emax (output energy window) 1. 1. 1. direction of magnetization (lattice vectors) 2 number of atoms for which RLO is added 1 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times 3 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times 2 2,4number of atoms for which SO is switch off; atoms But, it happens after I was running runsp_lapw -so . Checking the STDOUT I have the following: hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPWSO END STOP LAPW2 END STOP LAPW2 END STOP CORE END STOP CORE END At line 968 of file mixer.F (unit = 22, file = 'FeCrAlSi.scf') Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE stop error Have tried many methods, but those did not work. I do not know where was wrong and how should I do. Please help me, thanks! Jiayi -- Zhi Li Associate Profesor School of Materials Science and Enginenring, Hefei University of Technology TunXi Rd. 193, Hefei 230009, AnHui, China Cellphone: 15715519289 http://mse.hfut.edu.cn/zh/index/teacherinfo/tid/89 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http
[Wien] initial projections for wien2wannier with spin orbital coupling
Dear All, I try to calculate the furface state of SmS with rock-salt structure by tight binding model calculation. I use the wien2wannier(V1.0) and wannier90 to calculate the hopping parameter of seven f-orbitals and five d-orbitals, two s-orbiatsl. Firtsly, I do a spin polarization calculation with SOC, and zero local magnetic moment, i.e. runsp_c_lapw -so Then, preparew2w_dir wannier init_w2w -up However, 26 inital projections are requied, and we just 7+5+1=13 orbiatls basis. So, I should type into f,d,and s-orbitals two times,i.e.: 1:f 1:f 1:d 1:d 1:s 1:s correct? Thank you very much for your help. All the best, Zhi Li -- Zhi Li Associate Profesor School of Materials Science and Enginenring, Hefei University of Technology TunXi Rd. 193, Hefei 230009, AnHui, China Cellphone: 15715519289 http://mse.hfut.edu.cn/zh/index/teacherinfo/tid/89 ___ 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] Wien2k and gfortran.4.8--seeking for help
Dear All, Do you have any experience with Wien2k compiled by gfortran 4.8? The compilation finished without error. However, when I do a test, the calculation stops with prompt: At line 30 of file kptin_nv.F Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE It seems the gfortran 4.8 can't interpret the I/O command in kptin_nv.F correctly. I also recompiled with -fno-whole-file option. Unfortunately, the problem still appears. I attach part of kptin_nv.F here. Anyone can help to resolve this problem? 1 SUBROUTINE KPTIN_nv(NV_up,NV_dn,ende,BNAME_up,BNAME_dn,WEIGHT_up,WEIGHT_dn,SS_up,SS_dn,NE_up,NE_dn) 2 3 USE param 4 USE parallel 5 6 IMPLICIT REAL*8(A-H,O-Z) 7 8 #ifdef Parallel 9 include 'mpif.h' 10 #endif 11 12 integer :: NV_up,NV_dn,ende(2) 13 character*10 :: BNAME_up,BNAME_dn 14 real*8 :: WEIGHT_UP,WEIGHT_dn 15 real*8 :: SS_up(3),SS_dn(3) 16 integer :: NE_up,NE_dn 17 integer :: nfile 18 19 20 nfile=8+1 21 if (MYROWHS.eq.0.and.MYCOLHS.eq.0) then 22 READ(nfile,end=998) SS_up(1),SS_up(2),SS_up(3),BNAME_up,NV_up,NE_up,WEIGHT_up 23 goto 111 24 998 ende(1)=1 25 111 continue 26 endif 27 28 nfile=8+2 29 if (MYROWHS.eq.0.and.MYCOLHS.eq.0) then 30 READ(nfile,end=999) SS_dn(1),SS_dn(2),SS_dn(3),BNAME_dn,NV_dn,NE_dn,WEIGHT_dn 31 goto 112 32 999 ende(2)=1 33 112 continue 34 endif 35 36 #ifdef Parallel 37 call mpi_bcast(ende,2,MPI_INTEGER,0,MPI_COMM_WORLD,ierr) 38 call mpi_barrier(MPI_COMM_WORLD,ierr) 39 40 if (ende(1).ne.1) then 41 call mpi_bcast(SS_up,3,MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,ierr) 42 call mpi_bcast(BNAME_up,10,MPI_CHARACTER,0,MPI_COMM_WORLD,ierr) 43 call mpi_bcast(NV_up,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr) 44 call mpi_bcast(NE_up,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr) 45 call mpi_bcast(WEIGHT_up,1,MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,ierr) 46 endif -原始邮件- 发件人: Meng, Qingping qm...@bnl.gov 发送时间: 2014年12月8日 星期一 收件人: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at 抄送: 主题: [SPAM] Re: [Wien] about EELS Hi Kevin, Thank you so much. I found case.broadspec file. Best wishes, Qingping From:wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Kevin Jorissen Sent: Monday, December 08, 2014 9:57 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] about EELS Hi Qingping, I believe it's called case.broadspec. Does that file exist? I've changed the names of some files in the new code version I'm preparing. Cheers, Kevin On Mon, Dec 8, 2014 at 3:53 PM, Meng, Qingping qm...@bnl.gov wrote: Hi Kevin, Thank you so much for your answer. I need the data after broadening calculation. I will plot figure myself. I do not know the name of output file after broadening. Could you tell me the file name. Thank you. Best wishes, Qingping From:wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Kevin Jorissen Sent: Monday, December 08, 2014 9:44 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] about EELS Hi Qingping, the unbroadened eels is in the case.elnes file. The broadening is done in a separate step, by the program broadening. You can call it by typing x broadening. It uses the file case.inb. This file has an ugly input format, but the parameters are explained in the manual. The file is written automatically by the TELNES program. You can change the parameters, e.g. the spectrometer broadening (Gaussian). You can also change the lifetime (final state) broadening. Sometimes it is too aggressive and then it can be better to just turn it off. If you are using w2web, then there should be a button for broadening in the TELNES workflow page. The corehole lifetime broadening is taken from a table. The spectrometer broadening is taken from input (case.innes). The final state lifetime broadening is a guess. But you should not hesitate to change the parameters so that you best match your experiment. (After all, the true physics is to have energy-dependent broadening determined by the electron self-energy, and what we do in WIEN2k is only an approximation.) Please let me know if you need further help. Cheers, Kevin On Sun, Dec 7, 2014 at 6:29 PM, Meng, Qingping qm...@bnl.gov wrote: Dear Kevin, Thank you so much for your answer. Now I have another question. When I finished TELNES calculation, I need the data of broadening. Where
Re: [Wien] Wien2k and gfortran.4.8--seeking for help
Dear Peter, It works perfectly. Thank you very much All the best, Zhi Li -原始邮件- 发件人: Peter Blaha pbl...@theochem.tuwien.ac.at 发送时间: 2014年12月9日 星期二 收件人: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at 抄送: 主题: Re: [Wien] Wien2k and gfortran.4.8--seeking for help Please add to line 30 an ERR=999 statement: READ(nfile,err=999,end=999) SS_dn(1),SS_dn(2),SS_dn(3),BNAME_dn,NV_dn,NE_dn,WEIGHT_dn and let me know if this fixes the problem for gfortran. Thanks On 12/09/2014 10:18 AM, 李志 wrote: Dear All, Do you have any experience with Wien2k compiled by gfortran 4.8? The compilation finished without error. However, when I do a test, the calculation stops with prompt: At line 30 of file kptin_nv.F Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE It seems the gfortran 4.8 can't interpret the I/O command in kptin_nv.F correctly. I also recompiled with -fno-whole-file option. Unfortunately, the problem still appears. I attach part of kptin_nv.F here. Anyone can help to resolve this problem? 1 SUBROUTINE KPTIN_nv(NV_up,NV_dn,ende,BNAME_up,BNAME_dn,WEIGHT_up,WEIGHT_dn,SS_up,SS_dn,NE_up,NE_dn) 2 3 USE param 4 USE parallel 5 6 IMPLICIT REAL*8(A-H,O-Z) 7 8 #ifdef Parallel 9 include 'mpif.h' 10 #endif 11 12 integer :: NV_up,NV_dn,ende(2) 13 character*10 :: BNAME_up,BNAME_dn 14 real*8 :: WEIGHT_UP,WEIGHT_dn 15 real*8 :: SS_up(3),SS_dn(3) 16 integer :: NE_up,NE_dn 17 integer :: nfile 18 19 20 nfile=8+1 21 if (MYROWHS.eq.0.and.MYCOLHS.eq.0) then 22 READ(nfile,end=998) SS_up(1),SS_up(2),SS_up(3),BNAME_up,NV_up,NE_up,WEIGHT_up 23 goto 111 24 998 ende(1)=1 25 111 continue 26 endif 27 28 nfile=8+2 29 if (MYROWHS.eq.0.and.MYCOLHS.eq.0) then 30 READ(nfile,end=999) SS_dn(1),SS_dn(2),SS_dn(3),BNAME_dn,NV_dn,NE_dn,WEIGHT_dn 31 goto 112 32 999 ende(2)=1 33 112 continue 34 endif 35 36 #ifdef Parallel 37 call mpi_bcast(ende,2,MPI_INTEGER,0,MPI_COMM_WORLD,ierr) 38 call mpi_barrier(MPI_COMM_WORLD,ierr) 39 40 if (ende(1).ne.1) then 41 call mpi_bcast(SS_up,3,MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,ierr) 42 call mpi_bcast(BNAME_up,10,MPI_CHARACTER,0,MPI_COMM_WORLD,ierr) 43 call mpi_bcast(NV_up,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr) 44 call mpi_bcast(NE_up,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr) 45 call mpi_bcast(WEIGHT_up,1,MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,ierr) 46 endif -原始邮件- *发件人:* Meng, Qingping qm...@bnl.gov *发送时间:* 2014年12月8日 星期一 *收件人:* A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at *抄送:* *主题:* [SPAM] Re: [Wien] about EELS Hi Kevin, Thank you so much. I found case.broadspec file. Best wishes, Qingping *From:*wien-boun...@zeus.theochem.tuwien.ac.at mailto:wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at mailto:wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf Of *Kevin Jorissen *Sent:* Monday, December 08, 2014 9:57 AM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] about EELS Hi Qingping, I believe it's called case.broadspec. Does that file exist? I've changed the names of some files in the new code version I'm preparing. Cheers, Kevin On Mon, Dec 8, 2014 at 3:53 PM, Meng, Qingping qm...@bnl.gov mailto:qm...@bnl.gov wrote: Hi Kevin, Thank you so much for your answer. I need the data after broadening calculation. I will plot figure myself. I do not know the name of output file after broadening. Could you tell me the file name. Thank you. Best wishes, Qingping *From:*wien-boun...@zeus.theochem.tuwien.ac.at mailto:wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at mailto:wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf Of *Kevin Jorissen *Sent:* Monday, December 08, 2014 9:44 AM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] about EELS Hi Qingping, the unbroadened eels is in the case.elnes file. The broadening is done in a separate step, by the program broadening. You can call it by typing x broadening. It uses
