[Wien] Errori in mini
Dear wien2k users, We are working on a Li based silicate materials. We are trying to do simultaneous optimization of lattice parameters and atomic coordinates. For that we are using Option 6 in volume optimize program while edited optimized.job to perform simultaneous force minimization. The calculation was run smoothly up to 2 structures i.e, case_abc_1.0 and case_abc_2.0. Then due to power failure the calculation was remain stopped for several hours.. We restarted the calculation by putting # to the two lines corresponding to 1st and 2nd structure in optimize.job...such that the calculation starts from the structure case_abc_3.0However, while running for 3rd structure the following display came in show dayfile option. ERROR status in case_abc___3.0 mini 004035D9 Unknown Unknown Unknown libc.so.6 00349521ECDD Unknown Unknown Unknown mini 004036E6 Unknown Unknown Unknown mini 00412AA6 MAIN__ 25 mini.f mini 0040C6AB haupt_593 haupt.f mini 0041A39F wrtscf_23 wrtscf.f mini 00451F5A Unknown Unknown Unknown mini 00453C1E Unknown Unknown Unknown Image PCRoutineLineSource forrtl: severe (64): input conversion error, unit -5, file Internal Formatted Read 3.887u 0.013s 0:03.90 99.7% 0+0k 0+11912io 0pf+0w DSTART ENDS 3.879u 0.008s 0:03.88 99.7% 0+0k 0+11904io 0pf+0w DSTART ENDS 3.879u 0.011s 0:03.89 99.7% 0+0k 0+11904io 0pf+0w DSTART ENDS clmextrapol_lapw has generated a new case.clmdn 0.196u 0.007s 0:00.20 95.0% 0+0k 0+8032io 0pf+0w 3.888u 0.015s 0:03.90 99.7% 0+0k 0+13528io 0pf+0w DSTART ENDS running dstart in single mode clmextrapol_lapw has generated a new case.clmup 0.196u 0.010s 0:00.20 100.0% 0+0k 0+8032io 0pf+0w 3.929u 0.020s 0:03.94 100.0% 0+0k 0+13528io 0pf+0w DSTART ENDS running dstart in single mode clmextrapol_lapw has generated a new case.clmsum 0.195u 0.004s 0:00.20 95.0% 0+0k 0+8032io 0pf+0w 3.923u 0.017s 0:03.94 99.7% 0+0k 0+13528io 0pf+0w DSTART ENDS running dstart in single mode 3.888u 0.003s 0:03.89 99.7% 0+0k 0+11904io 0pf+0w DSTART ENDS 3.895u 0.010s 0:03.91 99.7% 0+0k 0+11904io 0pf+0w DSTART ENDS 3.934u 0.010s 0:03.94 100.0% 0+0k 0+11912io 0pf+0w DSTART ENDS we are using wien2k 13.1 What could be the possible reasons for this error?.any response in this regard will be fruitful 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] Errori in mini
You are using min_lapw ? I suggest: When the scf cycle crashes after a few steps and you restart, you have to remove case.scf before resubmission. Otherwise it attempts to start immediately the min program and generates a new structure (with non-converged forces). On 04/03/2014 02:34 PM, shamik chakrabarti wrote: Dear wien2k users, We are working on a Li based silicate materials. We are trying to do simultaneous optimization of lattice parameters and atomic coordinates. For that we are using Option 6 in volume optimize program while edited optimized.job to perform simultaneous force minimization. The calculation was run smoothly up to 2 structures i.e, case_abc_1.0 and case_abc_2.0. Then due to power failure the calculation was remain stopped for several hours.. We restarted the calculation by putting # to the two lines corresponding to 1st and 2nd structure in optimize.job...such that the calculation starts from the structure case_abc_3.0However, while running for 3rd structure the following display came in show dayfile option. ERROR status in case_abc___3.0 mini 004035D9 Unknown Unknown Unknown libc.so.6 00349521ECDD Unknown Unknown Unknown mini 004036E6 Unknown Unknown Unknown mini 00412AA6 MAIN__ 25 mini.f mini 0040C6AB haupt_593 haupt.f mini 0041A39F wrtscf_23 wrtscf.f mini 00451F5A Unknown Unknown Unknown mini 00453C1E Unknown Unknown Unknown Image PCRoutineLineSource forrtl: severe (64): input conversion error, unit -5, file Internal Formatted Read 3.887u 0.013s 0:03.90 99.7%0+0k 0+11912io 0pf+0w DSTART ENDS 3.879u 0.008s 0:03.88 99.7%0+0k 0+11904io 0pf+0w DSTART ENDS 3.879u 0.011s 0:03.89 99.7%0+0k 0+11904io 0pf+0w DSTART ENDS clmextrapol_lapw has generated a new case.clmdn 0.196u 0.007s 0:00.20 95.0%0+0k 0+8032io 0pf+0w 3.888u 0.015s 0:03.90 99.7%0+0k 0+13528io 0pf+0w DSTART ENDS running dstart in single mode clmextrapol_lapw has generated a new case.clmup 0.196u 0.010s 0:00.20 100.0%0+0k 0+8032io 0pf+0w 3.929u 0.020s 0:03.94 100.0%0+0k 0+13528io 0pf+0w DSTART ENDS running dstart in single mode clmextrapol_lapw has generated a new case.clmsum 0.195u 0.004s 0:00.20 95.0%0+0k 0+8032io 0pf+0w 3.923u 0.017s 0:03.94 99.7%0+0k 0+13528io 0pf+0w DSTART ENDS running dstart in single mode 3.888u 0.003s 0:03.89 99.7%0+0k 0+11904io 0pf+0w DSTART ENDS 3.895u 0.010s 0:03.91 99.7%0+0k 0+11904io 0pf+0w DSTART ENDS 3.934u 0.010s 0:03.94 100.0%0+0k 0+11912io 0pf+0w DSTART ENDS we are using wien2k 13.1 What could be the possible reasons for this error?.any response in this regard will be fruitful 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 -- 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] FM + SOC + spin quantization axis
Dear Peter, Sure I want a single eigenvalugeneral k-point! Thank you for your hint, I will test it within the next few days. In general I have a feeling it might be that such effects will become relevant soon, especially if one thinks of TIs+ferromagnets and similar systems. So maybe one of the experts could modify lapwdm to print what's needed into some output file :-) I would love to do it myself, but it's really beyond my expertise. Regards, Lukasz Yes, with some care one could use a single k-point AND a single eigenvalue (this is what you want ?) Do not use TETRA in case.in2 and probably -all e1 e2 could create a weight file such that lapwdm takes then only one eigenvalue. On 04/01/2014 04:36 PM, pl...@physics.ucdavis.edu wrote: Dear Robert, Peter, Thank you for quick and helpful comments. I will not be able to modify the code anytime soon, but this is ok :-) I need it for bulk bcc Fe, so everything is very quick. Can I maybe use some trick? Will it e.g. work if I do one extra scf iteration with a single k-point, and then do the lapwdm? Regards, Lukasz On 4/1/2014 10:45 AM, Peter Blaha wrote: I guess in principle the lapwdm program of standard WIEN2k has all the information, but it prints only the integrated quantities summed over the BZ. (create a case.indmc file with d-for your atom(s) and run x lapwdm -up -so You can see in case.scfdmup the total moments as vector. Since most likely you want the individual components for each k-point and eigenvalues, one would need to check where they are in the code and print them. PS: In case you want the 3D-magnetization density of all components, you should clearly go for the WIENncm code On 04/01/2014 10:02 AM, Robert Laskowski wrote: Hi, correct, you may try to use non-collinear port WIENNCM, but it is not mpi parallel, so it is practical with smaller cases only, and has not been touched for long time. regards Robert On 01 April 2014 AM 12:15:20 pl...@physics.ucdavis.edu wrote: Hello Robert, Thank you for the quick answer. Does it mean, that the standard version of Wien2k cannot do this? Regards, Lukasz Hi, for that you need to compute whole spin density matrix, from it you can extract all components of the spin magnetization. However spin collinear code computes only diagonal part of the matrix, therefore only z component can be determined. To get x and y you would have to go for non collinear code. regards Robert On 31 March 2014 AM 5:13:02 pl...@physics.ucdavis.edu wrote: Dear All, When doing only SOC calculation, one defines the spin quantization axis when running initso. But how about FM + SOC? All is good as long as one plots spin projected on the magnetization easy axis. But how to e.g. define magnetization along 001 and plot spin projected on 100? I hope you can provide me some good hint! Regards, Lukasz ___ 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. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High Performance Computing, A*STAR 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632 Tel(Off): +65. 64191493 Fax: +65. 64632536 = This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you. ___ 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 -- == Dr. Robert Laskowski Senior Scientist, Materials Science Engineering Department Institute of High Performance Computing, A*STAR 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632 Tel(Off): +65. 64191493 Fax: +65. 64632536 = This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you. ___
Re: [Wien] Errori in mini
Dear Prof. Peter Blaha Gavin Abo Sir, Thanks for your responses. Yes Prof. Blaha is right. It was indeed the problem. We have removed case.scf and rerun the calculation now it is running smoothly. Thank you Sir. with regards, On Thu, Apr 3, 2014 at 7:34 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: You are using min_lapw ? I suggest: When the scf cycle crashes after a few steps and you restart, you have to remove case.scf before resubmission. Otherwise it attempts to start immediately the min program and generates a new structure (with non-converged forces). On 04/03/2014 02:34 PM, shamik chakrabarti wrote: Dear wien2k users, We are working on a Li based silicate materials. We are trying to do simultaneous optimization of lattice parameters and atomic coordinates. For that we are using Option 6 in volume optimize program while edited optimized.job to perform simultaneous force minimization. The calculation was run smoothly up to 2 structures i.e, case_abc_1.0 and case_abc_2.0. Then due to power failure the calculation was remain stopped for several hours.. We restarted the calculation by putting # to the two lines corresponding to 1st and 2nd structure in optimize.job...such that the calculation starts from the structure case_abc_3.0However, while running for 3rd structure the following display came in show dayfile option. ERROR status in case_abc___3.0 mini 004035D9 Unknown Unknown Unknown libc.so.6 00349521ECDD Unknown Unknown Unknown mini 004036E6 Unknown Unknown Unknown mini 00412AA6 MAIN__ 25 mini.f mini 0040C6AB haupt_593 haupt.f mini 0041A39F wrtscf_23 wrtscf.f mini 00451F5A Unknown Unknown Unknown mini 00453C1E Unknown Unknown Unknown Image PCRoutineLineSource forrtl: severe (64): input conversion error, unit -5, file Internal Formatted Read 3.887u 0.013s 0:03.90 99.7%0+0k 0+11912io 0pf+0w DSTART ENDS 3.879u 0.008s 0:03.88 99.7%0+0k 0+11904io 0pf+0w DSTART ENDS 3.879u 0.011s 0:03.89 99.7%0+0k 0+11904io 0pf+0w DSTART ENDS clmextrapol_lapw has generated a new case.clmdn 0.196u 0.007s 0:00.20 95.0%0+0k 0+8032io 0pf+0w 3.888u 0.015s 0:03.90 99.7%0+0k 0+13528io 0pf+0w DSTART ENDS running dstart in single mode clmextrapol_lapw has generated a new case.clmup 0.196u 0.010s 0:00.20 100.0%0+0k 0+8032io 0pf+0w 3.929u 0.020s 0:03.94 100.0%0+0k 0+13528io 0pf+0w DSTART ENDS running dstart in single mode clmextrapol_lapw has generated a new case.clmsum 0.195u 0.004s 0:00.20 95.0%0+0k 0+8032io 0pf+0w 3.923u 0.017s 0:03.94 99.7%0+0k 0+13528io 0pf+0w DSTART ENDS running dstart in single mode 3.888u 0.003s 0:03.89 99.7%0+0k 0+11904io 0pf+0w DSTART ENDS 3.895u 0.010s 0:03.91 99.7%0+0k 0+11904io 0pf+0w DSTART ENDS 3.934u 0.010s 0:03.94 100.0%0+0k 0+11912io 0pf+0w DSTART ENDS we are using wien2k 13.1 What could be the possible reasons for this error?.any response in this regard will be fruitful 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 -- 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 -- 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
[Wien] leaking core charge and ‘.lcore’
Hi, I am working on a structure containing Osmium. In init, I got a warning that Os 5s core charge (about 1%) leaked out of the sphere (RMT=2.08 set by setrmt). I increased the Os RMT to 2.5 manually, decreasing the RMT of its O neighbor to 1.3. Then there were no warnings in lstart, but the calculation crashed after a couple of iterations with QTL-B / “semicore band-ranges too large” errors. (The errors were about Os.) So I tried instead to run the calculation with the original RMTs and the ‘.lcore’ file created by init. This way, the SCF converged without any errors or warnings; ‘lcore’ and ‘dstart -lcore’ were executed at every step. The band structure looks reasonable as well. What does this lcore stuff imply for my calculation? Should I consider the results suspect? Thanks, Elias -- Elias Assmann Institute of Solid State Physics Vienna University of Technology http://www.ifp.tuwien.ac.at/cms/ ___ 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 in job submission
Dear users, I am trying to run WIEN2k in a bash environment. My job script is shown below. #!/bin/bash -f #SBATCH -J test1 #SBATCH -o test1.o%j #SBATCH -N 2 #SBATCH -n 16 #SBATCH -p normal #SBATCH -t 2:00:00 rm -fr .machines scontrol show hostnames $SLURM_JOB_NODELIST | sort -u machh sed -e '1,$s/^/1:/' machh .machines echo 'granularity:1' .machines echo 'extrafine:1' .machines mkdir /scratch/$SLURM_JOB_NAME.$SLURM_JOB_ID export dir=/scratch/$SLURM_JOB_NAME.$SLURM_JOB_ID export SCRATCH=/scratch/$SLURM_JOB_NAME.$SLURM_JOB_ID runsp_lapw -ec 0.1 -cc 0.0001 -i 100 -p rm -rf $dir However I always end up with the error below. I tried changing environment from bash to csh upon login but the problem still persists. The .machines file looks fine. LAPW0 END bash: lapw1: command not found bash: fixerror_lapw: command not found Warning: Permanently added 'c559-803,129.114.91.5' (RSA) to the list of known hosts.^M bash: lapw1: command not found bash: fixerror_lapw: command not found bulk.scf1up_1: No such file or directory. Illegal division by zero at /work/WIEN2k_12/bashtime2csh.pl_lapw line 42. bash: lapw1: command not found bash: fixerror_lapw: command not found bulk.scf1dn_1: No such file or directory. FERMI - Error cp: cannot stat `.in.tmp': No such file or directory stop error Thank you. ___ 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] cif2struct
dear users: while I try to convert a cif file to structfile, an error came out: wrong syntax in _symmetry_equiv_pos_as_xyz: record 49 component 2. Is there any means to fix this? ___ 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] cif2struct
It is a bad cif file. Probably you want to go back to wherever you found it and try for a better copy. Or download a standard cif reader and edit it. __ Laurence Marks Dept Mat Sci Eng Northwestern University www.numis.northwestern.edu 847 491 3996 On Apr 3, 2014 9:51 PM, leith...@gmail.com leith...@gmail.com wrote: dear users: while I try to convert a cif file to structfile, an error came out: wrong syntax in _symmetry_equiv_pos_as_xyz: record 49 component 2. Is there any means to fix this? ___ 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] Errori in mini
Dear Prof. Blaha Sir, Sorry to bother you again. But our calculation again get stopped after 4th iteration with the following message. stop error error: command /usr/local/WIEN2k/mini mini.def failed mini (20:24:31) 0.004u 0.003s 0:00.03 0.0% 0+0k 2472+48io 11pf+0w stop :CHARGE convergence: 0 0. .0002465 :ENERGY convergence: 0 0 .07395000 mixer -orb (20:24:29) 7.820u 0.390s 0:01.65 497.5% 0+0k 168+40568io 1pf+0w lcore -dn (20:24:29) 0.046u 0.003s 0:00.05 80.0% 0+0k 0+656io 0pf+0w lcore -up (20:24:29) 0.045u 0.006s 0:00.05 80.0% 0+0k 0+656io 0pf+0w lapwdm -dn -c (20:24:27) 8.644u 0.378s 0:01.64 549.3% 0+0k 0+48io 0pf+0w lapwdm -up -c (20:24:25) 9.470u 0.403s 0:01.64 601.8% 0+0k 0+48io 0pf+0w lapw2 -dn-c -orb (20:23:35) 282.734u 8.097s 0:49.73 584.7% 0+0k 0+9816io 0pf+0w lapw2 -up-c -orb (20:22:53) 226.301u 6.095s 0:42.32 549.1% 0+0k 0+9824io 0pf+0w 1524.395u 21.656s 4:09.36 620.0% 0+0k 0+385000io 0pf+0w _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 lapw1 -dn -orb -c (20:18:44) _nb in zhcgst.F 640 128 1603.746u 24.052s 4:26.95 609.7% 0+0k 0+382600io 0pf+0w _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 _nb in zhcgst.F 640 128 lapw1 -up -orb -c (20:14:17) _nb in zhcgst.F 640 128 orb -dn (20:14:17) 0.002u 0.002s 0:00.00 0.0% 0+0k 0+32io 0pf+0w orb -up (20:14:17) 0.002u 0.000s 0:00.00 0.0% 0+0k 0+32io 0pf+0w :FORCE convergence: 1 1.0 .010 XCO .009 XCO .037 XCO .013 XCO .031 XCO .014 XCO lapw0 (20:14:08) 8.316u 0.047s 0:08.36 99.8% 0+0k 0+16424io 0pf+0w cycle 4 (Thu Apr 3 20:14:08 IST 2014) (37/96 to go) *We have checked case.scf_mini and the forces in the structure are as given below:* TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in :FOR001: 1.ATOM 16.382428 -2.026946 -1.179494 16.213705 total forces :FOR002: 2.ATOM 13.581345 13.580984 0.098977 0.00 total forces :FOR003: 3.ATOM 9.631644 6.298244 7.287022 0.00 total forces :FOR004: 4.ATOM 9.227031 -1.691938 -2.752735 -8.642795 total forces :FOR005: 5.ATOM 3.096054 -1.485397 2.716458 0.00 total forces :FOR006: 6.ATOM 27.808540 -10.866967 -25.597343 0.00 total forces Sir now what could be the reason for this failure. Looking forward to your reply eagerly Thanks in advance, with regards. On Thu, Apr 3, 2014 at 8:19 PM, shamik chakrabarti shamik...@gmail.comwrote: Dear Prof. Peter Blaha Gavin Abo Sir, Thanks for your responses. Yes Prof. Blaha is right. It was indeed the problem. We have removed case.scf and rerun the calculation now it is running smoothly. Thank you Sir. with regards, On Thu, Apr 3, 2014 at 7:34 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: You are using min_lapw ? I suggest: When the scf cycle crashes after a few steps and you
Re: [Wien] cif2struct
Another way to proceed is to remove this line. In many cases it works! Cheers Xavier Le 04/04/2014 05:11, Laurence Marks a écrit : It is a bad cif file. Probably you want to go back to wherever you found it and try for a better copy. Or download a standard cif reader and edit it. __ Laurence Marks Dept Mat Sci Eng Northwestern University www.numis.northwestern.edu http://www.numis.northwestern.edu 847 491 3996 On Apr 3, 2014 9:51 PM, leith...@gmail.com mailto:leith...@gmail.com leith...@gmail.com mailto:leith...@gmail.com wrote: dear users: while I try to convert a cif file to structfile, an error came out: wrong syntax in _symmetry_equiv_pos_as_xyz: record 49 component 2. Is there any means to fix this? ___ 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 smime.p7s Description: Signature cryptographique S/MIME ___ 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
