Re: [Wien] Value of the Hubbard U and Hund exchange J
Hi, To my knowledge there is no simple AND reliable way to calculate U and J (except tuning the values until agreement with experiment is reached). F. Tran On Wed, 15 Apr 2015, delamora wrote: Dear WIEN2k community, I am interested in evaluating the Hubbard U and sometime ago I tried; WIEN2k-Textbooks: Notes about constraint LDA calculations to determine U by G. Madsen and P. Novak (not updated) but I did not get very good results, U was very small, Now I found; Vaugier, Jiang and Biermann PRB 86, 165105 (2012) where they evaluate the Hubbard U and Hund exchange J but it seems that the programs to do this are not of public domain yet. Does anyone know if there is a simple way to evaluate these constants? Saludos Pablo de la Mora ___ 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
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
[Wien] Force optimization is not converging for a spinel compound
Dear wien2k users, We are working on a AB2O4 type spinel compound of space group Fd3m. After volume optimization (converged successfully) we have started force minimization with PORT option first. But as the force was not converged with that, we have set NEWT in case.inM file. However, still for the first structure itself, force is not converging the output are displayed as Force not converged at the first structure itself. So, what could be the causes and the solution/remedy for the same. Any response in this regard will be very helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 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] Force optimization is not converging for a spinel compound
Without more specific details it will not be possible to help you as there are too many possibilities. Almost certainly you have made some mistakes in the setup of the model, but we cannot say what. Provide your struct file, details of how the energy is changing, k-pts and RKMAX as a start. ___ Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Apr 16, 2015 1:20 AM, shamik chakrabarti shamik...@gmail.com wrote: Dear wien2k users, We are working on a AB2O4 type spinel compound of space group Fd3m. After volume optimization (converged successfully) we have started force minimization with PORT option first. But as the force was not converged with that, we have set NEWT in case.inM file. However, still for the first structure itself, force is not converging the output are displayed as Force not converged at the first structure itself. So, what could be the causes and the solution/remedy for the same. Any response in this regard will be very helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 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] [SPAM] (no subject)
Thank you for your reply. As you say, I have tried to chang the mixer.F (backspace instead of write) , but it did not work. At line 968 of file mixer.F : write(22,*)':WARNING:K-list has changed' On Thursday, April 16, 2015 2:19 PM, 李志 zh...@hfut.edu.cn wrote: 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 2,4 number 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 errorHave 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 LiAssociate ProfesorSchool of Materials Science and
[Wien] Questions about the input file of LAPW1 (case.in1c)
Dear all, Recently, I had sent a mail about a failure of calculations in the first step of SCF cycle. I had solved the problem by changing a procedure for preparing case.struct file according to User Guide, FAQ page, and reply of my previous questions. Now, I have another question about the use of case.in1c file which is the input file of LAPW1. Following is the part of the case.in1c file that I used for my calculation. Now, I have another question about the use of case.in1c file which is the input file of LAPW1, because another ERROR was occurred on the LAPW2 in the second step of SCF cycle with *## Original case.in1c file generated from WIEN2k* WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 6.0 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -5.57 0.001 STOP 1 10.30 0.000 CONT 1 1 -3.12 0.001 STOP 1. K-VECTORS FROM UNIT:4 -14.0 1.5 2565 emin / de (emax=Ef+de) / nband Since the SCF calculation was failed in the second step of SCF cycle with the ERROR message of LAPW2 related to the GHOST BAND, I was tried to fix the problem by modifying case.in1c file according to the relevant references. In FAQ page in WIEN2k official site ( http://www.wien2k.at/reg_user/faq/qtlb.html), there is a tip for modifying case.in1c file with the calculated “:FER” value in case.scf2 file, and following is referred from that page. *From the scf2 file above you see that the Fermi energy (and also the state where the large QTL-B value occurs) is above 1 Ryd. The default energy-parameters in case.in1 are at 0.3 Ry, and this is too far from the actual eigenvalues, so that the linearization is not accurate enough anymore. You may need to set the energy parameters in case.in1 and replace all 0.3 by 0.8 (in general, take a value about 0.2 Ry below EFermi). * Similar to the example in the FAQ page, I had tried to change the parameters in case.in1c file with the calculated “:FER” value in case.in2c file. Following is the part of case.in1c file that modified from the automatically generated by LSTART. The calculated “:FER” value was ~0.1 Ry. So, I had changed “EF=###” value in LINE 1 from “EF=0.5” to “EF=0.1”. And then I also had changed the GLOBAL E-PARAMETER (defined Etrial in User Guide) and some of energy parameters for each l-resolved local orbitals (defined El in User guide). The Etrial in LINE 1 and El values in LINE 4 and LINE 6 were changed from 0.30 to -0.10 as EF-0.2 as mentioned in the FAQ page. *## Modified case.in1c file after the calculation is failed in the second step of SCF cycle* WFFIL EF= 0.1 (WFFIL, WFPRI, ENFIL, SUPWF) 6.0 104 (R-MT*K-MAX; MAX L IN WF, V-NMT -0.104 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0-0.10 0.000 CONT 1 0 -5.57 0.001 STOP 1 1-0.10 0.000 CONT 1 1 -3.12 0.001 STOP 1. K-VECTORS FROM UNIT:4 -14.0 1.5 2565 emin / de (emax=Ef+de) / nband In the User Guide of WIEN2k, it is said that the “EF=” option flag in LINE 1 will replace the Etrial value in LINE 3. And El values with “de=0.000” at LINE 4 and LINE 6 will be replaced by the Etrial value in LINE 3 as described in the User Guide. And it means that the “EF=” option flag in LINE 1 will define the trial energy parameters, i.e., Etrial and El with de=0.000, in case.in1c file. Now this is the question. In this case, are there any other necessities to change those Etrial and El values in LINE3, LINE 4 and 6? Why should I change those values as described in the FAQ page? Does not “EF=” option flag define other energy parameters as mentioned in the User Guide? If so, the only thing that I have to do to modify the case.in1c file with the calculated “:FER” value in case.scf2 file is changing “EF=” value in LINE1. Is it correct? Thanks for reading such long questions. Any help will be gratefully appreciated. Best regards, YOOSOO ___ 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] runsp_lapw -so mixer.F error
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 2 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times 0 number 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 At line 968 of file mixer.F . I found : write(22,*)':WARNING:K-list has changed' 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 ___ 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)
Adding BACKSPACE 22 before the line with the offending WRITE should fix the problem - make sure that the compilation went well and you are actually using your rebuilt version of mixer and not the original. BTW gfortran-built binaries being slower is not a fault of gfortran itself, you just need to find an appropriate substitute to the mkl math library included with the intel compiler - the fallback lapack_lapw and blas_lapw included in the WIEN2k sources contain generic non-optimized functions from the BLAS/LAPACK reference implementation. Candidates are e.g. ATLAS (probably available as a debian package) and increasingly OpenBLAS, the successor to the libgoto you will find mentioned in the WIEN2k documentation. -- Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg ___ 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] w2web is not running??
Thanks for your reply Gavin!I have added Failed to open file $full in SRC_w2web/bin/w2web and kill -9 pid and rm -r ~/.w2web from my home directory. Then I type w2web in WEINROOT directory. It sets up w2web usr name and pawd. It says Installing... Attempting to start now... to start /home/local//SRC_w2web/bin/w2web ... done. Then I try to open browser but it doesn't ask information even to login. Then I went to SRC_w2web/bin/ and type w2web. Then it prints w2web server started, now point your web browser to http://hostname:7890. When I go to the browser it says Error - Failed to open file /home/local//SRC_w2web/htdocs. Is this due to Perl version? I am using perl5.20.1?Thanks Kalani Hettiarachchi___ 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] runsp_lapw -so mixer.F error
I don't understand this, there should be no issue with writing to FeCrAlSi.scf. The problem is arising because the PW values at the end of the scf run (k-list) are different from those you started with. I suspect that there is either something wrong with the FeCrAlSi.clmup dn that was generated by initso_lapw or something earlier went wrong. I suggest doing cat *.error to see if there is anything not zero except for mixer.error, and also look at the FeCrAl.scf1up (and scf1dn) and also scf2up to see if there is anything strange. N.B., I assume you worked through the simpler examples first. On Thu, Apr 16, 2015 at 5:40 AM, Jiayi Wu jiayi_wu1...@yahoo.com wrote: 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 2 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times 0 number 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 At line 968 of file mixer.F . I found : write(22,*)':WARNING:K-list has changed' 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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] w2web is not running??
The problem might have been caused by using a special character in the base directory where WIEN2k was installed, for example: /home/username/$WIEN2k After a) reinstalling WIEN2k in a directory without the special character ($), like /home/username/WIEN2k, and b) fixing the WIEN2k .bashrc settings (likely $WIENROOT), Kalani has told me that it is working now. On 4/16/2015 12:58 PM, Peter Blaha wrote: You are mixing up the path of the different programs. Where did you install wien2k ? (in which directory). This should be your $WIENROOT and a path to this directory must be set. This is usually done by changing into this directory and using the command userconfig_lapw. Then log out and in again. You seem to have a /home/local//SRC_w2web/bin/w2web and /home/local//SRC_w2web/htdocs which is most likely not a valid path. I guess I already told you to remove w2web from your $home directory. Am 16.04.2015 um 18:07 schrieb Kalani Hettiarachchi: Thanks for your reply Gavin! I have added Failed to open file $full in SRC_w2web/bin/w2web and kill -9 pid and rm -r ~/.w2web from my home directory. Then I type w2web in WEINROOT directory. It sets up w2web usr name and pawd. It says Installing... Attempting to start now... to start /home/local//SRC_w2web/bin/w2web ... done. Then I try to open browser but it doesn't ask information even to login. Then I went to SRC_w2web/bin/ and type w2web. Then it prints w2web server started, now point your web browser to http://hostname:7890 http://hostname:7890/. When I go to the browser it says Error - Failed to open file /home/local//SRC_w2web/htdocs. Is this due to Perl version? I am using perl5.20.1? Thanks Kalani Hettiarachchi ___ 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] Questions about the input file of LAPW1 (case.in1c)
No. Go back to the original case.in1c file. Now, I have another question about the use of case.in1c file which is the input file of LAPW1, because another ERROR was occurred on the LAPW2 in the second step of SCF cycle with *_## Original case.in1c file generated from WIEN2k_* WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) a) wien2k will modify case.in1c by itself for the second iteration and put in the actual EF into the first line. So I do NOT believe that your case.in1c file is from the second iteration (maybe the code did not pass the first lapw2 step properly). Since the SCF calculation was failed in the second step of SCF cycle with the ERROR message of LAPW2 related to the GHOST BAND, I ... b) You need to read the full error messae at the end of case.scf2 or case.output2. It gives information for which state (eigenvalue), atom and angular momentum the problem occurs. Only with this information (together with further info from scf2 (EF,...) and scf1 (actual energy parameters used) one can say more. c) My expectation is anyway, that your struct file is wrong and uses unphysical RMT values, But so far we can only guess ... Am 16.04.2015 um 10:41 schrieb YOOSOO YI: Dear all, Recently, I had sent a mail about a failure of calculations in the first step of SCF cycle. I had solved the problem by changing a procedure for preparing case.struct file according to User Guide, FAQ page, and reply of my previous questions. Now, I have another question about the use of case.in1c file which is the input file of LAPW1. Following is the part of the case.in1c file that I used for my calculation. Now, I have another question about the use of case.in1c file which is the input file of LAPW1, because another ERROR was occurred on the LAPW2 in the second step of SCF cycle with *_## Original case.in1c file generated from WIEN2k_* WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 6.0 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -5.57 0.001 STOP 1 10.30 0.000 CONT 1 1 -3.12 0.001 STOP 1. K-VECTORS FROM UNIT:4 -14.0 1.5 2565 emin / de (emax=Ef+de) / nband Since the SCF calculation was failed in the second step of SCF cycle with the ERROR message of LAPW2 related to the GHOST BAND, I was tried to fix the problem by modifying case.in1c file according to the relevant references. In FAQ page in WIEN2k official site (http://www.wien2k.at/reg_user/faq/qtlb.html), there is a tip for modifying case.in1c file with the calculated “:FER” value in case.scf2 file, and following is referred from that page. /From the scf2 file above you see that the Fermi energy (and also the state where the large QTL-B value occurs) is above 1 Ryd. The default energy-parameters in case.in1 are at 0.3 Ry, and this is too far from the actual eigenvalues, so that the linearization is not accurate enough anymore. You may need to set the energy parameters in case.in1 and replace all 0.3 by 0.8 (in general, take a value about 0.2 Ry below EFermi). / Similar to the example in the FAQ page, I had tried to change the parameters in case.in1c file with the calculated “:FER” value in case.in2c file. Following is the part of case.in1c file that modified from the automatically generated by LSTART. The calculated “:FER” value was ~0.1 Ry. So, I had changed “EF=###” value in LINE 1 from “EF=0.5” to “EF=0.1”. And then I also had changed the GLOBAL E-PARAMETER (defined Etrial in User Guide) and some of energy parameters for each l-resolved local orbitals (defined El in User guide). The Etrial in LINE 1 and El values in LINE 4 and LINE 6 were changed from 0.30 to -0.10 as EF-0.2 as mentioned in the FAQ page. *_## Modified case.in1c file after the calculation is failed in the second step of SCF cycle_* WFFIL EF= 0.1 (WFFIL, WFPRI, ENFIL, SUPWF) 6.0 104 (R-MT*K-MAX; MAX L IN WF, V-NMT -0.104 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0-0.10 0.000 CONT 1 0 -5.57 0.001 STOP 1 1-0.10 0.000 CONT 1 1 -3.12 0.001 STOP 1. K-VECTORS FROM UNIT:4 -14.0 1.5 2565 emin / de (emax=Ef+de) / nband In the User Guide of WIEN2k, it is said that the “EF=” option flag in LINE 1 will replace the Etrial value in LINE 3. And El values with “de=0.000” at LINE 4 and LINE 6 will be replaced by the Etrial value in LINE 3 as described in the User Guide. And it means that the “EF=” option flag in LINE 1 will define the trial energy parameters, i.e., Etrial and El with de=0.000, in case.in1c file. Now this is the question. In this case, are there any other necessities to change those Etrial and El values in LINE3, LINE 4 and 6? Why should I change those values as described in the FAQ page? Does not “EF=” option flag define other energy parameters as mentioned in the User Guide? If so, the only thing that I have to do to modify the
Re: [Wien] w2web is not running??
You are mixing up the path of the different programs. Where did you install wien2k ? (in which directory). This should be your $WIENROOT and a path to this directory must be set. This is usually done by changing into this directory and using the command userconfig_lapw. Then log out and in again. You seem to have a /home/local//SRC_w2web/bin/w2web and /home/local//SRC_w2web/htdocs which is most likely not a valid path. I guess I already told you to remove w2web from your $home directory. Am 16.04.2015 um 18:07 schrieb Kalani Hettiarachchi: Thanks for your reply Gavin! I have added Failed to open file $full in SRC_w2web/bin/w2web and kill -9 pid and rm -r ~/.w2web from my home directory. Then I type w2web in WEINROOT directory. It sets up w2web usr name and pawd. It says Installing... Attempting to start now... to start /home/local//SRC_w2web/bin/w2web ... done. Then I try to open browser but it doesn't ask information even to login. Then I went to SRC_w2web/bin/ and type w2web. Then it prints w2web server started, now point your web browser to http://hostname:7890 http://hostname:7890/. When I go to the browser it says Error - Failed to open file /home/local//SRC_w2web/htdocs. Is this due to Perl version? I am using perl5.20.1? Thanks Kalani Hettiarachchi ___ 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 +43-1-5880115671 ___ 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] Force optimization is not converging for a spinel compound
Dear Laurence Marks, Thank you for your response. Yes, we have changed the structural model a bit started the simulation again. Let's see how it runs. Thanking you, with regards, On Thu, Apr 16, 2015 at 12:49 PM, Laurence Marks l-ma...@northwestern.edu wrote: Without more specific details it will not be possible to help you as there are too many possibilities. Almost certainly you have made some mistakes in the setup of the model, but we cannot say what. Provide your struct file, details of how the energy is changing, k-pts and RKMAX as a start. ___ Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Apr 16, 2015 1:20 AM, shamik chakrabarti shamik...@gmail.com wrote: Dear wien2k users, We are working on a AB2O4 type spinel compound of space group Fd3m. After volume optimization (converged successfully) we have started force minimization with PORT option first. But as the force was not converged with that, we have set NEWT in case.inM file. However, still for the first structure itself, force is not converging the output are displayed as Force not converged at the first structure itself. So, what could be the causes and the solution/remedy for the same. Any response in this regard will be very helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 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 -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 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
