Re: [Wien] error in elastic calculation
Dear Prof. Blaha Thank you very much for your reply . I actually have done a mistake (due to my lack of understanding) in the job files. My calculation is spin polarized and I had both x_lapw dstart -p and x_lapw dstart -up -p/ x_lapw dstart -dn -p enabled. I changed it and now my calculation is running (not finished yet, but going okay) Sorry for taking your time. Prasad On Monday, November 18, 2019, 2:02:32 a.m. CST, Peter Blaha wrote: We can only "guess". You calculations gave the first error in a dstart step. What says dstart.error It looks as if you do not have a full initialization in these directories. And remember, dstart needs not only *in* files, but also case.rsp/up/dn from x lstart On 11/15/19 4:18 PM, prasad jayasena wrote: > > Dear wien2k developers and users > > I am not sure whether there is another forum or place to send my > previous question regarding elastic property module comes with wien2k > module. I really appreciate if someone can reply to my previous post > regarding the issue in running rhomb.job etc. > > Thank you and kindly expecting your support. > > Prasad > > > On Thursday, November 14, 2019, 2:28:11 p.m. CST, prasad jayasena > wrote: > > > Dear users > > I need to calculate elastic constants of a cubic material. I tried to > use the instruction given in the wien2k user guide and could create > elastic, rhomb, tetra and eos directories successfully ( init_elast and > elast_setup). But I am unable to run any of the other job scripts > rhomb.job, tetra.job etc. > > My system is spin polarized. So This is how I tried it. > > > > > #!/bin/tcsh > #SBATCH --nodes=1 > #SBATCH --ntasks-per-node=25 > #SBATCH --mem-per-cpu=30G > #SBATCH --time=00-04:00 > > > > module load wien2k-18.2 > > echo "NTASKS = $SLURM_NTASKS" > setenv SCRATCH /scratch/CASE_1/elast > > > > #Modify this script according to your needs > > > set flist = `ls rhomb_*.struct | cut -c 1-11` > cd ./rhomb > foreach i ($flist) > echo $i > cp ../$i.struct ./rhomb.struct > x_lapw dstart -p > x_lapw dstart -up -p > x_lapw dstart -dn -p > cp ../result/$i.clmsum ./rhomb.clmsum > cp ../result/$i.clmup ./rhomb.clmup > cp ../result/$i.clmdn ./rhomb.clmdn > runsp_lapw -p -ec 0.1 -cc 0.0001 > set stat = $status > if ($stat) then > echo "ERROR status in" $i > exit 1 > endif > > #echo $i >> error > #x lapw2 -p -qtl | & tee -a error > #x tetra > #mv rhomb.outputt $i.outputt > #mv rhomb.qtl $i.qtl > #mv rhomb.dos1 $i.dos1 > #mv rhomb.dos1ev $i.dos1ev > save_lapw $i > mv $i.* ../result > end > > > > The error I am getting is : > > Loading module: Wien2k - Version 18.2 - Released 17. July 2018. > > NTASKS = 32 > rhomb___0.0 > running dstart in single mode > DSTART - Error > ** dstart crashed! > cat: No match. > 0.058u 0.060s 0:00.17 64.7% 0+0k 60832+48io 226pf+0w > error: command /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -c > dstart.def failed > running dstart in single mode > DSTART - Error > ** dstart crashed! > cat: No match. > 0.057u 0.054s 0:00.17 58.8% 0+0k 60816+40io 226pf+0w > error: command /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -up > -c updstart.def failed > running dstart in single mode > DSTART - Error > ** dstart crashed! > cat: No match. > 0.055u 0.063s 0:00.17 64.7% 0+0k 60816+40io 226pf+0w > error: command /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -dn > -c dndstart.def failed > cp: cannot stat '../result/rhomb___0.0.clmsum': No such file or directory > cp: cannot stat '../result/rhomb___0.0.clmup': No such file or directory > cp: cannot stat '../result/rhomb___0.0.clmdn': No such file or directory > forrtl: severe (24): end-of-file during read, unit 8, file > /scratch/CASE_1/elast/rhomb/rhomb.clmsum > Image PC Routine Line Source > lapw0 00497F9E Unknown Unknown Unknown > lapw0 004BE08D Unknown Unknown Unknown > lapw0 00435B8E MAIN__ 452 lapw0.F > lapw0 00409E6E Unknown Unknown Unknown > libc.so.6 2AE5ACDC02E0 Unknown Unknown Unknown > lapw0 00409D6A Unknown Unknown Unknown > grep: No match. > grep: No match. > grep: No match. > grep: No match. > > > stop error > ERROR status in rhomb___0.0 > > > > > > Can someone please show me the error in the script? > > > Thank you > Prasad > > ___ > 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,
[Wien] Should the valence electrons configuration of charge transfer insulators be changed ?
Respected Prof. Blaha, Thank you for your patient and earnest explanation. I get it. A wonderful explanation?? Best wishes ! Yifan Ding (Ph.D candidate) Institute of Physics, Chinese Academy of Sciences (CAS) Address: No.8 Zhongguancun South 3rd Street, Haidian District, Beijing 100190 China E-mail: yfding0...@foxmail.com ___ 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] How to do a spin polarized calculation from a non spin spolarized calculation ?
Rather than removing the Broyden files, an alternative is to inject a Pratt step. To do this, look at the values of the GREED (i.e. grep :MIX case.scf) and chose a moderately small number, e.g. 0.025. Then do "echo 0.025 > .pratt". This injects a single step without losing the memory. For reference, a reason why convergence can be poor is because the steps that have been taken are either too large or too small for good Simplex gradients. Injecting a single step along the residue direction is a gentler approach than removing the history completely. On Mon, Nov 18, 2019 at 2:15 PM Peter Blaha wrote: > I don't know from where you have this recipe, but it does not work. From > a non-spinpolarized calc. you cannot go to a spin-polarized solution. > > For difficult spin-polarized calculations you may need more than the 40 > default iterations. Continue and specify more iterations (-i 80 or more). > > Sometimes, if the mixer really gets confused, it might be necessary to > trick it. If the solutions oscillate, do 1-2 PRATT cycles (rm *.broy*) > or try MSEC3 instead of MSR1. > > Most of the time, a better k-mesh (more points) and/or Temperature > broadening (TEMP/S with max 0.010) may help. But don't forget at the end > to reduce the broadening again (0.002 ~ Room temperature) > > If you want to "help" mixer to reach convergence in a really difficult > situation (and come out of a unclear situation) you could use the FSM > method. Suppose you do a supercell of 200 Fe atoms (this would probably > be a "difficult" system), you can estimate the total spin as 200*2.2 and > do arunfsm -m 440. > > > Am 18.11.2019 um 18:02 schrieb Abderrahmane Reggad: > > Hello wien users > > > > When we encounter a problem of converge in a spin polarized calculation > > there is a solution which states that we do a non spin polarized > > calculation which is known with its faster convergence and using the new > > densities as starting densities for a new spin polarized calculation. > > > > My question is how to do that ? > > > > Best regards > > > > -- > > Dr. Abderrahmane Reggad > > Engineering Physics Laboratory > > Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, > > Algeria > > Tel: +213(0)561861963 - Algeria > > > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=Y4Tr7vv4wNmT2vA_cj4WR3dFOMPhdWorvA1iexyTGO8=TXwBl4Yz-ORM41BiwhdKf8cpVl71PyDWaKjJi71_0Do= > > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=Y4Tr7vv4wNmT2vA_cj4WR3dFOMPhdWorvA1iexyTGO8=nxaFMMjPsS2CKfGj0Ht5yv0U4PtQ_YXvkaLgyQcwWoU= > > > > -- > -- > 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: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=Y4Tr7vv4wNmT2vA_cj4WR3dFOMPhdWorvA1iexyTGO8=ujxx_goGOXFCUva8YZPOQJx_MutE7nZUUeyZmeMka9k= > WWW: > > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.imc.tuwien.ac.at_tc-5Fblaha-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=Y4Tr7vv4wNmT2vA_cj4WR3dFOMPhdWorvA1iexyTGO8=8Ye026AJqGkNbQCLdvgGyd-FdXP4JLnnYtCzdGdTMHk= > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=Y4Tr7vv4wNmT2vA_cj4WR3dFOMPhdWorvA1iexyTGO8=TXwBl4Yz-ORM41BiwhdKf8cpVl71PyDWaKjJi71_0Do= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=Y4Tr7vv4wNmT2vA_cj4WR3dFOMPhdWorvA1iexyTGO8=nxaFMMjPsS2CKfGj0Ht5yv0U4PtQ_YXvkaLgyQcwWoU= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has
Re: [Wien] [SPAM?] Should the valence electrons configuration of charge transfer insulators be changed ?
WIEN2k is an "ab initio" method. You cannot assign a certain number of VALENCE electrons to a specific atom. Only core electrons are specific to an atom and its occupation can be constraint. The term "charge transfer insulator" describes a situation if the CBM and VBM has states on different atoms, thus an excitation changes the "valence" of the atoms. In contrast, a Mott insulator would have CBM and VBM on the same atoms (eg. a d-d transition and an excitation does not change the charge state. A charge transfer insulator does not require that you move electrons around yourself. However, often such systems are not well described by standard GGA calculations and you may need LDA+U, EECE or hybrid-DFT. This is also not "ab initio", because you have to make the decision and use for metallic fcc Co standard GGA, but for CuO GGA+U, but thats at the moment the state of the art. Am 18.11.2019 um 16:32 schrieb ??: Respected Prof. Blaha, Thanks for your detailed explation. The method I followed in the core-EELS calculation is consistent with what you said, setting core hole, adding electrons to background charge, etc. However, if I simply remove one oxygen 2p electron and simply add one electron in Cu 3d orbit to simulate Cu-based HTSC oxides charge transfer insulators, is this method feasible in Wien2k ? Best wishes ! Yifan Ding (Ph.D candidate) Institute of Physics, Chinese Academy of Sciences (CAS) Address: No.8 Zhongguancun South 3rd Street, Haidian District, Beijing 100190 China E-mail: yfding0...@foxmail.com ___ 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.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] How to do a spin polarized calculation from a non spin spolarized calculation ?
I don't know from where you have this recipe, but it does not work. From a non-spinpolarized calc. you cannot go to a spin-polarized solution. For difficult spin-polarized calculations you may need more than the 40 default iterations. Continue and specify more iterations (-i 80 or more). Sometimes, if the mixer really gets confused, it might be necessary to trick it. If the solutions oscillate, do 1-2 PRATT cycles (rm *.broy*) or try MSEC3 instead of MSR1. Most of the time, a better k-mesh (more points) and/or Temperature broadening (TEMP/S with max 0.010) may help. But don't forget at the end to reduce the broadening again (0.002 ~ Room temperature) If you want to "help" mixer to reach convergence in a really difficult situation (and come out of a unclear situation) you could use the FSM method. Suppose you do a supercell of 200 Fe atoms (this would probably be a "difficult" system), you can estimate the total spin as 200*2.2 and do arunfsm -m 440. Am 18.11.2019 um 18:02 schrieb Abderrahmane Reggad: Hello wien users When we encounter a problem of converge in a spin polarized calculation there is a solution which states that we do a non spin polarized calculation which is known with its faster convergence and using the new densities as starting densities for a new spin polarized calculation. My question is how to do that ? Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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.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
[Wien] How to do a spin polarized calculation from a non spin spolarized calculation ?
Hello wien users When we encounter a problem of converge in a spin polarized calculation there is a solution which states that we do a non spin polarized calculation which is known with its faster convergence and using the new densities as starting densities for a new spin polarized calculation. My question is how to do that ? Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] How to fit the E(M) results using the FSM procedure ?
Thanks Pr Blaha for the script and I will try it Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] [SPAM?] Should the valence electrons configuration of charge transfer insulators be changed ?
Respected Prof. Blaha, Thanks for your detailed explation. The method I followed in the core-EELS calculation is consistent with what you said, setting core hole, adding electrons to background charge, etc. However, if I simply remove one oxygen 2p electron and simply add one electron in Cu 3d orbit to simulate Cu-based HTSC oxides charge transfer insulators, is this method feasible in Wien2k ? Best wishes ! Yifan Ding (Ph.D candidate) Institute of Physics, Chinese Academy of Sciences (CAS) Address: No.8 Zhongguancun South 3rd Street, Haidian District, Beijing 100190 China E-mail: yfding0...@foxmail.com ___ 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?] Should the valence electrons configuration of charge transfer insulators be changed ?
>2) Slaters transistion state is a well known concept to calculate the >XPS binding energy of a core state, where you would remove the excited >electron from the system (it comes out and goes to the detector). It has >NOTHING to do in EELS , where the excited electron stays in the system >(except if you would attempt to calculate the absolute energy of an edge). Hmmm. If you put the excited state into the system it goes into the LUMO as you say in 3), in general the wrong place. Therefore I will argue that treating it as "gone" via a Slater method in EELS makes physical sense. I don't agree with the physics of adding it back as a real electron, sorry, as background seems the only appropriate way. N.B., of course, if due to the core hole (fractional or full) previously unoccupied states at the target atom drop below the Fermi energy they will now get filled which can be unphysical. I can't see how one avoids this for a metal or a small gap insulator within standard DFT; neither the mixer nor lapw2 currently have atom occupancy constraints. Using runfsm can avoid this in some cases. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Mon, Nov 18, 2019, 01:12 Peter Blaha wrote: > I'll add a few statements about core-EELS: > > 1) Core hole: In principle we want to simulate the excitation of ONE > core electron into the conduction band. Thus one should create a big > supercell (as big as possible, at least 64 atoms) and put a full core > hole (I guess this was NOT yet mentioned, but is the most important > point of the discussion !). This hole will be partially screened, > and with our limited supercell size and the static DFT approximation, > this screening could be incomplete and thus one sometimes uses > "empirically" 1/2 or no core hole (in particular for metals) at all. > This is an often used method, but of course it is no longer "ab initio". > > 2) Slaters transistion state is a well known concept to calculate the > XPS binding energy of a core state, where you would remove the excited > electron from the system (it comes out and goes to the detector). It has > NOTHING to do in EELS , where the excited electron stays in the system > (except if you would attempt to calculate the absolute energy of an edge). > > 3) excited electron: In principle it is clear that the excited electron > should go into a dipole allowed conduction band state. However, we have > NO MEANS to select such a state and the electron will go into the first > empty states in the system in a scf procedure.If we feel that this state > is not the state where it would go in experiment, it is better to put > the electron into the "background" charge (mixer). E.g in NiO the O-1s > electron should go into a O-2p state. However, the first conduction > bands are Ni-d states in the supercell calculation and thus adding an > electron to the valence electrons is not appropriate. In the case of > cuprates, I'd probably add it to the valence, since the "hole" state is > a mixture of Cu-d-x2-y2 - O-2p and thus at least partly it is ok to put > the electron into it. In any case, I'd do the calculation with both, > adding the electron to valence or to background. > > 4) spin state: It is of course clear, that the photon does not change > the spin state of the excited electron.In a spin-polarized calculation > when you put the electron into the valence, it is usually obeyed anyway, > because the missing core electron of "spin-up" will lower the potential > of spin-up and the electron will go into the spin-up conduction bands, > preserving the total spin of the system. > However, correlations within the conduction bands could change this > anyway, because the "other electrons" could react on the presence of an > additional spin-up electron.This is in particular true for correlated TM > oxides. And if you use the background-option, the spin.state is not > defined anyway, since the background option cannot be done spin-selective. > > In non-spinpolarized calculations it should not really matter. > > > > Am 17.11.2019 um 14:58 schrieb 丁一凡: > > As we all know, DFT deals with the system in the ground state. When > > dealing with the charge transfer insulator system, can I modify the > > valence electronic configuration after initialization and before SCF and > > EELS (Electron Energy Loss Spectroscopy) calculations ? > > > > The Cu-based high temperature superconducting (HTSC) oxides are known to > > be insulators of a charge-transfer type, with the charge-transfer (CT) > > gap originating from the energy difference between the O(2p) and the > > Cu(3dx2-y2) orbitals. Before calculating EELS of Cu-based HTSC oxides, > > will it make the result reasonable if their valence electron > > configuration is changed ? For example, we remove one oxygen 2p electron > > and add one electron in Cu 3d orbit. Just like the treatment of core
Re: [Wien] error in elastic calculation
We can only "guess". You calculations gave the first error in a dstart step. What says dstart.error It looks as if you do not have a full initialization in these directories. And remember, dstart needs not only *in* files, but also case.rsp/up/dn from x lstart On 11/15/19 4:18 PM, prasad jayasena wrote: Dear wien2k developers and users I am not sure whether there is another forum or place to send my previous question regarding elastic property module comes with wien2k module. I really appreciate if someone can reply to my previous post regarding the issue in running rhomb.job etc. Thank you and kindly expecting your support. Prasad On Thursday, November 14, 2019, 2:28:11 p.m. CST, prasad jayasena wrote: Dear users I need to calculate elastic constants of a cubic material. I tried to use the instruction given in the wien2k user guide and could create elastic, rhomb, tetra and eos directories successfully ( init_elast and elast_setup). But I am unable to run any of the other job scripts rhomb.job, tetra.job etc. My system is spin polarized. So This is how I tried it. #!/bin/tcsh #SBATCH --nodes=1 #SBATCH --ntasks-per-node=25 #SBATCH --mem-per-cpu=30G #SBATCH --time=00-04:00 module load wien2k-18.2 echo "NTASKS = $SLURM_NTASKS" setenv SCRATCH /scratch/CASE_1/elast #Modify this script according to your needs set flist = `ls rhomb_*.struct | cut -c 1-11` cd ./rhomb foreach i ($flist) echo $i cp ../$i.struct ./rhomb.struct x_lapw dstart -p x_lapw dstart -up -p x_lapw dstart -dn -p cp ../result/$i.clmsum ./rhomb.clmsum cp ../result/$i.clmup ./rhomb.clmup cp ../result/$i.clmdn ./rhomb.clmdn runsp_lapw -p -ec 0.1 -cc 0.0001 set stat = $status if ($stat) then echo "ERROR status in" $i exit 1 endif #echo $i >> error #x lapw2 -p -qtl | & tee -a error #x tetra #mv rhomb.outputt $i.outputt #mv rhomb.qtl $i.qtl #mv rhomb.dos1 $i.dos1 #mv rhomb.dos1ev $i.dos1ev save_lapw $i mv $i.* ../result end The error I am getting is : Loading module: Wien2k - Version 18.2 - Released 17. July 2018. NTASKS = 32 rhomb___0.0 running dstart in single mode DSTART - Error ** dstart crashed! cat: No match. 0.058u 0.060s 0:00.17 64.7% 0+0k 60832+48io 226pf+0w error: command /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -c dstart.def failed running dstart in single mode DSTART - Error ** dstart crashed! cat: No match. 0.057u 0.054s 0:00.17 58.8% 0+0k 60816+40io 226pf+0w error: command /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -up -c updstart.def failed running dstart in single mode DSTART - Error ** dstart crashed! cat: No match. 0.055u 0.063s 0:00.17 64.7% 0+0k 60816+40io 226pf+0w error: command /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -dn -c dndstart.def failed cp: cannot stat '../result/rhomb___0.0.clmsum': No such file or directory cp: cannot stat '../result/rhomb___0.0.clmup': No such file or directory cp: cannot stat '../result/rhomb___0.0.clmdn': No such file or directory forrtl: severe (24): end-of-file during read, unit 8, file /scratch/CASE_1/elast/rhomb/rhomb.clmsum Image PC Routine Line Source lapw0 00497F9E Unknown Unknown Unknown lapw0 004BE08D Unknown Unknown Unknown lapw0 00435B8E MAIN__ 452 lapw0.F lapw0 00409E6E Unknown Unknown Unknown libc.so.6 2AE5ACDC02E0 Unknown Unknown Unknown lapw0 00409D6A Unknown Unknown Unknown grep: No match. grep: No match. grep: No match. grep: No match. > stop error ERROR status in rhomb___0.0 Can someone please show me the error in the script? Thank you Prasad ___ 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] How to fit the E(M) results using the FSM procedure ?
Write a shell script, which is very simple: #!/bin/tcsh -f foreach i (0.0 0.5 1.0 1.5 2.0 2.5) runfsm -m $i save moment_$i end On 11/15/19 3:28 PM, Abderrahmane Reggad wrote: Thanks Pr Blaha for your answer and now I have another question Is there a possibility to do one calculation for many values of M using FSM procedure as in case of the volume optimization ? Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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
