[Wien] Question about large RKmax
Dear WIEN2k users, I have a problem about large RKmax. Please see the below png file: http://blogattach.naver.com/32a72e9d8cd5d60a25c0a493ab4a384febbe47a512/20170914_54_blogfile/butz1004_1505360157025_cOW3qT_png/rkm.png?type=attachment There are some parts of bandstructure of my system with various RKmax values. In my case only a large RKmax (11~12) shows good results. It there anyone who had similar experiences? # Details: # The smallest Rmt = 2.5 (atomic distances are pretty long) / # Heavy elements from Os to Bi line / # The total E converges as RKmax increase / My biggest concern, really, is that whether the results are in the "numerical linear dependency" problem or not. Is there any other method to check the issue? Thank you for reading this email. Any response in this regard will be very helpful for me. With best regards - Kyohn ___ 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] 2 problems with w2web
I encountered two minor problems with w2web of Wien2k 17.1 (I am no good around perl so my analysis is probably poor or simply wrong): 1) The default call of the save_lapw script from the 'Utils' menue lists (and saves) only "qtl*, elnes, innes, inq, inb, broadspec, klist and kgen files saved under ./Co-hcp-test". This probably is the second last of the alternative options one can check in w2web's 'save_lapw' menue. I was unable to call the default behaviour since there is no box to check for this. I guess this is w2web working on a wrong default, the save_lapw command from terminal works as advertised. I noticed this only when I updated my Linux (now OpenSuSe Leap 42.2) and simultaneously Wien2k (now Wien2k 17.1). So the problem might be connected with my new perl version (perl 5, version 18, subversion 2 (v5.18.2)). 2) The plot feature of w2web's scf analysis script crashes when structural relaxation is active and HFFnnn's are selected for the plot. Probable reason (I ran into this when writing a python script for analysis)): It appears that in scf cycles with structural relaxation active the HFFnnn labels are printed (perhaps HFF's are only calculated?) to case.scf only during the finalizing iterations. This makes the number of iterations larger than the number of HFFnnn values. Maybe the module filling in the plot arrays is confused by this. Best regards, Martin Pieper -- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 ___ 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] Relativistic decomposition bug - partially fixed?
Earlier this year it was discussed on this list that relativistic qtl-decomposition does not work as designed: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15958.html. In particular, with more than one relativistic atom only the first one was decomposed properly. I've probably run into the same bug, but, seemingly, in a different disguise. I am doing a MoSe2-WSe2 bilayer (the struct file attached). I need to find out the characters at the lowest unoccupied states at the K point (n,n,3n in the klist). Using qsplit = -1 or 0, I get a qtl file with reasonable numbers for the total Mo character: 0.72912 and 0.72158, respectively (the rest residing in the interstitial), and the j-decomposition also makes sense. However, if I use qsplit=-2,1,2 or 4 I am getting the same result for the lowest band (correctly), and 99% in the interstitial for the next band. Any suggestions? Thanks! P.S. The same behavior whether I run lapw2 -qtl or run qtl. Title H LATTICE,NONEQUIV.ATOMS: 6 156 P3m1 RELA 6.202650 6.202650 37.807200 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 Mo1NPT= 781 R0=0.0500 RMT=2.5000 Z: 42.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.3334 Y=0. Z=0.31976765 MULT= 1 ISPLIT= 4 W 1NPT= 781 R0=0.0500 RMT=2.5000 Z: 74.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0. Z=0.23573957 MULT= 1 ISPLIT= 4 Se1NPT= 781 R0=0.5000 RMT=2.2300 Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0. Y=0. Z=0.40377998 MULT= 1 ISPLIT= 4 Se2NPT= 781 R0=0.5000 RMT=2.2300 Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.3334 Y=0. Z=0.91634476 MULT= 1 ISPLIT= 4 Se3NPT= 781 R0=0.5000 RMT=2.2300 Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0.3334 Y=0. Z=0.08365067 MULT= 1 ISPLIT= 4 Se4NPT= 781 R0=0.5000 RMT=2.2300 Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 6 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 0-1 0 0. 1-1 0 0. 0 0 1 0. 2 -1 1 0 0. -1 0 0 0. 0 0 1 0. 3 0-1 0 0. -1 0 0 0. 0 0 1 0. 4 -1 1 0 0. 0 1 0 0. 0 0 1 0. 5 1 0 0 0. 1-1 0 0. 0 0 1 0. 6 ___ 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] 含義: Error related to nlvdw calculations
Not related to this particular problem, but to the vdW functionals: the program prepare_xsf_lapw (which is executed just before nlvdW to generate the density on a uniform mesh) may possibly hang when executed in parallel. The way to solve the problem is to close the terminal immediately with the command exit on the same command line: run_lapw -nlvdw -ec 0.0001 ... > & STDOUT & ; exit Dear Dr. Fabien Tran and Peter Blaha, Thank you very much for your kind of help. The problem is solved by expanding lnsmax to 5 in modules.F? and recompiling the nlvdw package. Best regards, Jiawei ___ 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] Error related to nlvdw calculations
Dear Dr. Fabien Tran and Peter Blaha, Thank you very much for your kind of help. The problem is solved by expanding lnsmax to 5 in modules.F? and recompiling the nlvdw package. Best regards, Jiawei From: Jiawei Zhang Sent: Wednesday, September 13, 2017 10:38 To: Wien@zeus.theochem.tuwien.ac.at Subject: Re: Error related to nlvdw calculations Dear Tran, I have tried setting Lmax=8, I still get the same error. I have check case.r2v_nlvdw is not empty and L goes up to 8. The reason why I want to expand Lmax to 10 is because I require the accurate electron density information for further analysis. Best regards, Jiawei ???: Jiawei Zhang : 2017?9?13? 10:02 ???: Wien@zeus.theochem.tuwien.ac.at ??: Error related to nlvdw calculations Dear WIEN2k developers and users, I am trying to do a calculation on some layered materials by including the nlvdw correction into SCF calculation in Wien2k 17.1 running at Linux system (Intel E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The calculations are successful without the calculation of the potential; however, I always get errors when I switch on the potential calculations. In the beginning, when I set "calculation of the potential (T or F)" to "T" in case.innlvdw, I always get the error "Insufficient virtual memory". According to the suggestion from the previous post, in the line 41 in SRC_nlvdw/calc_vvdw.F, add : lmtmp =0 and recompile a selected package : nlvdw. The error "Insufficient virtual memory" is solved. But then I always get the following errors: In case.dayfile,start (Wed Sep 13 00:35:04 CEST 2017) with nlvdw (200/99 to go) > nlvdw > & /dev/null (00:35:04) > nlvdw (00:36:17) 82.380u 0.204s 1:22.67 99.8% 0+0k 22384+1424io 3pf+0w cycle 1 (Wed Sep 13 00:37:40 CEST 2017) (200/99 to go) > lapw0 -nlvdw (00:37:40) 0.925u 0.063s 0:01.06 92.4% 0+0k 6432+56io 8pf+0w error: command /home/jiawei/src/WIEN2k_17.1/lapw0 lapw0.def failed > stop error Error details: NLVDW END forrtl: severe (64): input conversion error, unit 66, file /home /work/WIEN2k/WIEN2k_17.1/SnSe/exp/PBE_rVV10/include_potential/SnSe/SnSe.r2v_nlvdw Image PCRoutineLineSource lapw0 0051E423 Unknown Unknown Unknown lapw0 0054F798 Unknown Unknown Unknown lapw0 0054C7EA Unknown Unknown Unknown lapw0 00C5 MAIN__ 2102 lapw0.F lapw0 004054AE Unknown Unknown Unknown libc.so.6 0039B041ECDD Unknown Unknown Unknown lapw0 004053B9 Unknown Unknown Unknown For the calculations, I set kpoints=605, RKmax=10, and expand lmax to 10 in case.in2. I have tried running in both single mode or parallel mode and I get the same error. Does anyone have any suggestion on how to fix the problem. Thanks in advance! Best regards, Jiawei? ? ___ 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] 转发: Error related to nlvdw calculations
The problem is probably due to "lnsmax = 4" in the file $WIENROOT/SRC_nlvdw/modules.F since 2*lnsmax=8 is smaller than 10. So, set "lnsmax = 5" and recompile the nlvdw package (don't forget to do "cp nlvdw .." and "cp nlvdw_mpi .."). Does it solve the problem? Anyway, my suggestion is first to figure out, with usual PBE, which value of l in case.in2 is necessary. Maybe the default l=6 is enough? 发件人: Jiawei Zhang 发送时间: 2017年9月13日 10:38 收件人: Wien@zeus.theochem.tuwien.ac.at 主题: 答复: Error related to nlvdw calculations Dear Tran, I have tried setting Lmax=8, I still get the same error. I have check case.r2v_nlvdw is not empty and L goes up to 8. The reason why I want to expand Lmax to 10 is because I require the accurate electron density information for further analysis. Best regards, Jiawei 发件人: Jiawei Zhang 发送时间: 2017年9月13日 10:02 收件人: Wien@zeus.theochem.tuwien.ac.at 主题: Error related to nlvdw calculations Dear WIEN2k developers and users, I am trying to do a calculation on some layered materials by including the nlvdw correction into SCF calculation in Wien2k 17.1 running at Linux system (Intel E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The calculations are successful without the calculation of the potential; however, I always get errors when I switch on the potential calculations. In the beginning, when I set "calculation of the potential (T or F)" to "T" in case.innlvdw, I always get the error “Insufficient virtual memory”. According to the suggestion from the previous post, in the line 41 in SRC_nlvdw/calc_vvdw.F, add : lmtmp =0 and recompile a selected package : nlvdw. The error “Insufficient virtual memory” is solved. But then I always get the following errors: In case.dayfile, start (Wed Sep 13 00:35:04 CEST 2017) with nlvdw (200/99 to go) nlvdw > & /dev/null (00:35:04) nlvdw (00:36:17) 82.380u 0.204s 1:22.67 99.8% 0+0k 22384+1424io 3pf+0w cycle 1 (Wed Sep 13 00:37:40 CEST 2017) (200/99 to go) lapw0 -nlvdw (00:37:40) 0.925u 0.063s 0:01.06 92.4% 0+0k 6432+56io 8pf+0w error: command /home/jiawei/src/WIEN2k_17.1/lapw0 lapw0.def failed stop error Error details: NLVDW END forrtl: severe (64): input conversion error, unit 66, file /home/work/WIEN2k/WIEN2k_17.1/SnSe/exp/PBE_rVV10/include_potential/SnSe/SnSe.r2v _nlvdw Image PC Routine Line Source lapw0 0051E423 Unknown Unknown Unknown lapw0 0054F798 Unknown Unknown Unknown lapw0 0054C7EA Unknown Unknown Unknown lapw0 00C5 MAIN__ 2102 lapw0.F lapw0 004054AE Unknown Unknown Unknown libc.so.6 0039B041ECDD Unknown Unknown Unknown lapw0 004053B9 Unknown Unknown Unknown For the calculations, I set kpoints=605, RKmax=10, and expand lmax to 10 in case.in2. I have tried running in both single mode or parallel mode and I get the same error. Does anyone have any suggestion on how to fix the problem. Thanks in advance! Best regards, Jiawei ___ 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] About the magnetic moment of vanadium in vanadium sulphide
12.09.2017, 18:48 +04:00 from Abderrahmane Reggad : >Therefore I was satisfied with the study of the 3 configurations (nm, fm and >afmi) to find the afmI phase to be the most stable. Then I do not understand: your "afmi" in fact becomes nonmagnetic, and its energy should be equal to nm case. Best wishes Lyudmila ___ 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] 答复: Error related to nlvdw calculations
If possible send me the file caes.r2v_nlvdw at t...@theochem.tuwien.ac.at On Wednesday 2017-09-13 10:38, Jiawei Zhang wrote: Date: Wed, 13 Sep 2017 10:38:32 From: Jiawei Zhang Reply-To: A Mailing list for WIEN2k users To: "Wien@zeus.theochem.tuwien.ac.at" Subject: [Wien] 答复: Error related to nlvdw calculations Dear Tran, I have tried setting Lmax=8, I still get the same error. I have check case.r2v_nlvdw is not empty and L goes up to 8. The reason why I want to expand Lmax to 10 is because I require the accurate electron density information for further analysis. Best regards, Jiawei 发件人: Jiawei Zhang 发送时间: 2017年9月13日 10:02 收件人: Wien@zeus.theochem.tuwien.ac.at 主题: Error related to nlvdw calculations Dear WIEN2k developers and users, I am trying to do a calculation on some layered materials by including the nlvdw correction into SCF calculation in Wien2k 17.1 running at Linux system (Intel E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The calculations are successful without the calculation of the potential; however, I always get errors when I switch on the potential calculations. In the beginning, when I set "calculation of the potential (T or F)" to "T" in case.innlvdw, I always get the error “Insufficient virtual memory”. According to the suggestion from the previous post, in the line 41 in SRC_nlvdw/calc_vvdw.F, add : lmtmp =0 and recompile a selected package : nlvdw. The error “Insufficient virtual memory” is solved. But then I always get the following errors: In case.dayfile, start (Wed Sep 13 00:35:04 CEST 2017) with nlvdw (200/99 to go) nlvdw > & /dev/null (00:35:04) nlvdw (00:36:17) 82.380u 0.204s 1:22.67 99.8% 0+0k 22384+1424io 3pf+0w cycle 1 (Wed Sep 13 00:37:40 CEST 2017) (200/99 to go) lapw0 -nlvdw (00:37:40) 0.925u 0.063s 0:01.06 92.4% 0+0k 6432+56io 8pf+0w error: command /home/jiawei/src/WIEN2k_17.1/lapw0 lapw0.def failed stop error Error details: NLVDW END forrtl: severe (64): input conversion error, unit 66, file /home/work/WIEN2k/WIEN2k_17.1/SnSe/exp/PBE_rVV10/include_potential/SnSe/SnSe.r2v _nlvdw Image PC Routine Line Source lapw0 0051E423 Unknown Unknown Unknown lapw0 0054F798 Unknown Unknown Unknown lapw0 0054C7EA Unknown Unknown Unknown lapw0 00C5 MAIN__ 2102 lapw0.F lapw0 004054AE Unknown Unknown Unknown libc.so.6 0039B041ECDD Unknown Unknown Unknown lapw0 004053B9 Unknown Unknown Unknown For the calculations, I set kpoints=605, RKmax=10, and expand lmax to 10 in case.in2. I have tried running in both single mode or parallel mode and I get the same error. Does anyone have any suggestion on how to fix the problem. Thanks in advance! Best regards, Jiawei ___ 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] 答复: Error related to nlvdw calculations
Dear Tran, I have tried setting Lmax=8, I still get the same error. I have check case.r2v_nlvdw is not empty and L goes up to 8. The reason why I want to expand Lmax to 10 is because I require the accurate electron density information for further analysis. Best regards, Jiawei 发件人: Jiawei Zhang 发送时间: 2017年9月13日 10:02 收件人: Wien@zeus.theochem.tuwien.ac.at 主题: Error related to nlvdw calculations Dear WIEN2k developers and users, I am trying to do a calculation on some layered materials by including the nlvdw correction into SCF calculation in Wien2k 17.1 running at Linux system (Intel E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The calculations are successful without the calculation of the potential; however, I always get errors when I switch on the potential calculations. In the beginning, when I set "calculation of the potential (T or F)" to "T" in case.innlvdw, I always get the error “Insufficient virtual memory”. According to the suggestion from the previous post, in the line 41 in SRC_nlvdw/calc_vvdw.F, add : lmtmp =0 and recompile a selected package : nlvdw. The error “Insufficient virtual memory” is solved. But then I always get the following errors: In case.dayfile,start (Wed Sep 13 00:35:04 CEST 2017) with nlvdw (200/99 to go) > nlvdw > & /dev/null (00:35:04) > nlvdw (00:36:17) 82.380u 0.204s 1:22.67 99.8% 0+0k 22384+1424io 3pf+0w cycle 1 (Wed Sep 13 00:37:40 CEST 2017) (200/99 to go) > lapw0 -nlvdw (00:37:40) 0.925u 0.063s 0:01.06 92.4% 0+0k 6432+56io 8pf+0w error: command /home/jiawei/src/WIEN2k_17.1/lapw0 lapw0.def failed > stop error Error details: NLVDW END forrtl: severe (64): input conversion error, unit 66, file /home /work/WIEN2k/WIEN2k_17.1/SnSe/exp/PBE_rVV10/include_potential/SnSe/SnSe.r2v_nlvdw Image PCRoutineLineSource lapw0 0051E423 Unknown Unknown Unknown lapw0 0054F798 Unknown Unknown Unknown lapw0 0054C7EA Unknown Unknown Unknown lapw0 00C5 MAIN__ 2102 lapw0.F lapw0 004054AE Unknown Unknown Unknown libc.so.6 0039B041ECDD Unknown Unknown Unknown lapw0 004053B9 Unknown Unknown Unknown For the calculations, I set kpoints=605, RKmax=10, and expand lmax to 10 in case.in2. I have tried running in both single mode or parallel mode and I get the same error. Does anyone have any suggestion on how to fix the problem. Thanks in advance! Best regards, Jiawei? ? ___ 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] Error related to nlvdw calculations
In addition to what Fabien Tran said: If you expand the density/potential up to l=10, it makes only sense if you also increase the LVNSmax value in case.in1 from 4 to 6 (or 8), otherwise these potential components will not even be used in the calculations. Please remember in general: when you have LARGE SPHERES (gt.~2.2) and large nonsphericity, an increase of this value could be very important for "highest" precision. The effect can in some cases be "larger" than increasing RKmax from 8 to 10 !! For these reasons, init_lapw gives you now a "warning" or a "hint" about this, when it detects large spheres. Take it seriously when aiming for highest accuracy. To be able to make this automatically, there is a new parameter for init_lapw in batch mode: -lvns X Peter Blaha On 09/13/2017 10:10 AM, t...@theochem.tuwien.ac.at wrote: Hi, Maybe it's because you are using lmax=10 in case.in2. Does the problem persist if you use the default lmax=6 in case.in2? Anyway, lmax=6 is already a very good value, so why are you using lmax=10? FT On Wednesday 2017-09-13 10:02, Jiawei Zhang wrote: Date: Wed, 13 Sep 2017 10:02:46 From: Jiawei Zhang Reply-To: A Mailing list for WIEN2k users To: "Wien@zeus.theochem.tuwien.ac.at" Subject: [Wien] Error related to nlvdw calculations Dear WIEN2k developers and users, I am trying to do a calculation on some layered materials by including the nlvdw correction into SCF calculation in Wien2k 17.1 running at Linux system (Intel E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The calculations are successful without the calculation of the potential; however, I always get errors when I switch on the potential calculations. In the beginning, when I set "calculation of the potential (T or F)" to "T" in case.innlvdw, I always get the error “Insufficient virtual memory”. According to the suggestion from the previous post, in the line 41 in SRC_nlvdw/calc_vvdw.F, add : lmtmp =0 and recompile a selected package : nlvdw. The error “Insufficient virtual memory” is solved. But then I always get the following errors: In case.dayfile,start (Wed Sep 13 00:35:04 CEST 2017) with nlvdw (200/99 to go) nlvdw > & /dev/null (00:35:04) nlvdw (00:36:17) 82.380u 0.204s 1:22.67 99.8% 0+0k 22384+1424io 3pf+0w cycle 1 (Wed Sep 13 00:37:40 CEST 2017) (200/99 to go) lapw0 -nlvdw (00:37:40) 0.925u 0.063s 0:01.06 92.4% 0+0k 6432+56io 8pf+0w error: command /home/jiawei/src/WIEN2k_17.1/lapw0 lapw0.def failed stop error Error details: NLVDW END forrtl: severe (64): input conversion error, unit 66, file /home /work/WIEN2k/WIEN2k_17.1/SnSe/exp/PBE_rVV10/include_potential/SnSe/SnSe.r2v_nlvdw Image PCRoutineLine Source lapw0 0051E423 Unknown Unknown Unknown lapw0 0054F798 Unknown Unknown Unknown lapw0 0054C7EA Unknown Unknown Unknown lapw0 00C5 MAIN__ 2102 lapw0.F lapw0 004054AE Unknown Unknown Unknown libc.so.6 0039B041ECDD Unknown Unknown Unknown lapw0 004053B9 Unknown Unknown Unknown For the calculations, I set kpoints=605, RKmax=10, and expand lmax to 10 in case.in2. I have tried running in both single mode or parallel mode and I get the same error. Does anyone have any suggestion on how to fix the problem. Thanks in advance! Best regards, Jiawei ___ 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] Error related to nlvdw calculations
One more thing: is SnSe.r2v_nlvdw empty? If not, until which value of l (6 or 10) the expansion of v_vdW in SnSe.r2v_nlvdw goes? On Wednesday 2017-09-13 10:02, Jiawei Zhang wrote: Date: Wed, 13 Sep 2017 10:02:46 From: Jiawei Zhang Reply-To: A Mailing list for WIEN2k users To: "Wien@zeus.theochem.tuwien.ac.at" Subject: [Wien] Error related to nlvdw calculations Dear WIEN2k developers and users, I am trying to do a calculation on some layered materials by including the nlvdw correction into SCF calculation in Wien2k 17.1 running at Linux system (Intel E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The calculations are successful without the calculation of the potential; however, I always get errors when I switch on the potential calculations. In the beginning, when I set "calculation of the potential (T or F)" to "T" in case.innlvdw, I always get the error “Insufficient virtual memory”. According to the suggestion from the previous post, in the line 41 in SRC_nlvdw/calc_vvdw.F, add : lmtmp =0 and recompile a selected package : nlvdw. The error “Insufficient virtual memory” is solved. But then I always get the following errors: In case.dayfile, start (Wed Sep 13 00:35:04 CEST 2017) with nlvdw (200/99 to go) nlvdw > & /dev/null (00:35:04) nlvdw (00:36:17) 82.380u 0.204s 1:22.67 99.8% 0+0k 22384+1424io 3pf+0w cycle 1 (Wed Sep 13 00:37:40 CEST 2017) (200/99 to go) lapw0 -nlvdw (00:37:40) 0.925u 0.063s 0:01.06 92.4% 0+0k 6432+56io 8pf+0w error: command /home/jiawei/src/WIEN2k_17.1/lapw0 lapw0.def failed stop error Error details: NLVDW END forrtl: severe (64): input conversion error, unit 66, file /home /work/WIEN2k/WIEN2k_17.1/SnSe/exp/PBE_rVV10/include_potential/SnSe/SnSe.r2v_nlvdw Image PC Routine Line Source lapw0 0051E423 Unknown Unknown Unknown lapw0 0054F798 Unknown Unknown Unknown lapw0 0054C7EA Unknown Unknown Unknown lapw0 00C5 MAIN__ 2102 lapw0.F lapw0 004054AE Unknown Unknown Unknown libc.so.6 0039B041ECDD Unknown Unknown Unknown lapw0 004053B9 Unknown Unknown Unknown For the calculations, I set kpoints=605, RKmax=10, and expand lmax to 10 in case.in2. I have tried running in both single mode or parallel mode and I get the same error. Does anyone have any suggestion on how to fix the problem. Thanks in advance! Best regards, Jiawei ___ 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] Error related to nlvdw calculations
Hi, Maybe it's because you are using lmax=10 in case.in2. Does the problem persist if you use the default lmax=6 in case.in2? Anyway, lmax=6 is already a very good value, so why are you using lmax=10? FT On Wednesday 2017-09-13 10:02, Jiawei Zhang wrote: Date: Wed, 13 Sep 2017 10:02:46 From: Jiawei Zhang Reply-To: A Mailing list for WIEN2k users To: "Wien@zeus.theochem.tuwien.ac.at" Subject: [Wien] Error related to nlvdw calculations Dear WIEN2k developers and users, I am trying to do a calculation on some layered materials by including the nlvdw correction into SCF calculation in Wien2k 17.1 running at Linux system (Intel E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The calculations are successful without the calculation of the potential; however, I always get errors when I switch on the potential calculations. In the beginning, when I set "calculation of the potential (T or F)" to "T" in case.innlvdw, I always get the error “Insufficient virtual memory”. According to the suggestion from the previous post, in the line 41 in SRC_nlvdw/calc_vvdw.F, add : lmtmp =0 and recompile a selected package : nlvdw. The error “Insufficient virtual memory” is solved. But then I always get the following errors: In case.dayfile, start (Wed Sep 13 00:35:04 CEST 2017) with nlvdw (200/99 to go) nlvdw > & /dev/null (00:35:04) nlvdw (00:36:17) 82.380u 0.204s 1:22.67 99.8% 0+0k 22384+1424io 3pf+0w cycle 1 (Wed Sep 13 00:37:40 CEST 2017) (200/99 to go) lapw0 -nlvdw (00:37:40) 0.925u 0.063s 0:01.06 92.4% 0+0k 6432+56io 8pf+0w error: command /home/jiawei/src/WIEN2k_17.1/lapw0 lapw0.def failed stop error Error details: NLVDW END forrtl: severe (64): input conversion error, unit 66, file /home /work/WIEN2k/WIEN2k_17.1/SnSe/exp/PBE_rVV10/include_potential/SnSe/SnSe.r2v_nlvdw Image PC Routine Line Source lapw0 0051E423 Unknown Unknown Unknown lapw0 0054F798 Unknown Unknown Unknown lapw0 0054C7EA Unknown Unknown Unknown lapw0 00C5 MAIN__ 2102 lapw0.F lapw0 004054AE Unknown Unknown Unknown libc.so.6 0039B041ECDD Unknown Unknown Unknown lapw0 004053B9 Unknown Unknown Unknown For the calculations, I set kpoints=605, RKmax=10, and expand lmax to 10 in case.in2. I have tried running in both single mode or parallel mode and I get the same error. Does anyone have any suggestion on how to fix the problem. Thanks in advance! Best regards, Jiawei ___ 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] Error related to nlvdw calculations
Dear WIEN2k developers and users, I am trying to do a calculation on some layered materials by including the nlvdw correction into SCF calculation in Wien2k 17.1 running at Linux system (Intel E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The calculations are successful without the calculation of the potential; however, I always get errors when I switch on the potential calculations. In the beginning, when I set "calculation of the potential (T or F)" to "T" in case.innlvdw, I always get the error “Insufficient virtual memory”. According to the suggestion from the previous post, in the line 41 in SRC_nlvdw/calc_vvdw.F, add : lmtmp =0 and recompile a selected package : nlvdw. The error “Insufficient virtual memory” is solved. But then I always get the following errors: In case.dayfile,start (Wed Sep 13 00:35:04 CEST 2017) with nlvdw (200/99 to go) > nlvdw > & /dev/null (00:35:04) > nlvdw (00:36:17) 82.380u 0.204s 1:22.67 99.8% 0+0k 22384+1424io 3pf+0w cycle 1 (Wed Sep 13 00:37:40 CEST 2017) (200/99 to go) > lapw0 -nlvdw (00:37:40) 0.925u 0.063s 0:01.06 92.4% 0+0k 6432+56io 8pf+0w error: command /home/jiawei/src/WIEN2k_17.1/lapw0 lapw0.def failed > stop error Error details: NLVDW END forrtl: severe (64): input conversion error, unit 66, file /home /work/WIEN2k/WIEN2k_17.1/SnSe/exp/PBE_rVV10/include_potential/SnSe/SnSe.r2v_nlvdw Image PCRoutineLineSource lapw0 0051E423 Unknown Unknown Unknown lapw0 0054F798 Unknown Unknown Unknown lapw0 0054C7EA Unknown Unknown Unknown lapw0 00C5 MAIN__ 2102 lapw0.F lapw0 004054AE Unknown Unknown Unknown libc.so.6 0039B041ECDD Unknown Unknown Unknown lapw0 004053B9 Unknown Unknown Unknown For the calculations, I set kpoints=605, RKmax=10, and expand lmax to 10 in case.in2. I have tried running in both single mode or parallel mode and I get the same error. Does anyone have any suggestion on how to fix the problem. Thanks in advance! Best regards, Jiawei? ? ___ 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