[Wien] Thin Films supercells
Hi and Happy New Year Dear Wien usres! I can construct supercell for bulk materials but don't have idea how to construct it for thin films. Can anyone guide me in this regard? Thanks -- *With Best Regards Bakhtiar Ul Haq * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120102/82e46253/attachment.htm
[Wien] Questions about forces on nuclei in the presence of spin orbit coupling
Dear Prof. Blaha, Dear Wien2k users and authors, Happy New Year! I am using wien2k(_11.1) to do atomic relaxations in some materials. I have some questions about the force calculations (in particular the Pulay correction of valence electron force) in the presence of spin orbit coupling. As shown in the Wien2k webpage and maillist, *In spin-orbit calculations forces are not yet implemented*. The forces on nuclei (even after Pulay correction) are meaningless when the spin-orbit coupling is switched on, even though forces are produced without any warnings. However, I don't understand exactly the reason why the forces are meaningless. As I guess, (not for sure), the reason is that the force calculations in wien2k is based on the paper by Yu, et al ( PhysRevB.43.6411(1991)All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method), in which, however, only the nonrelativistic case is treated. If I am right, then my questions are: 1) Has the scalar relativistic effect (i.e. the mass and Darwin terms) already been considered in the force calculations in wien2k? If yes, what is the difference between the cases with and without scalar relativistic effect? Is there any additional force, compared with the formula in PhysRevB.43.6411(1991), due to the presence of scalar relativistic effect? 2) What is the meaning of *In spin-orbit calculations forces are not yet implemented*? As I understand, *not yet implemented* means that the additional forces due to the presence of spin-orbit coupling are not calculated at all. If this is true, then the forces calculated with and without spin-orbit coupling should be same. However, I find that the forces on nuclei are changed very much when spin-orbit coupling is switched on. 3) Is there any physical meaning, (although perhaps not the real physics or not the correct physics), of the forces on nuclei (after Pulay correction) in the presence of spin-orbit coupling? Take a nonmagnetic calculation as an example. As I understand, (not for sure), without spin-orbit coupling, the Pulay correction from the valence electrons is calculated using the wavefunctions and energy eigenvalues from non-spin-polarized lapw1 calculations. With spin-orbit coupling, two sets of data (wavefunctions and energy eigenvalues) are obtained from lapw1 and lapwso calculations: one is for spin up and one is for spin down. Then the Pulay correction of forces from valence electrons is calculated using these two sets of data. This means that the additional forces due to spin-orbit coupling are caused by the modification of wavefunctions due to spin-orbit coupling. Is my statement correct? 4) If the forces calculated with spin-orbit coupling are indeed incorrect and meaningless, can we use PORT option in case.inM when doing atomic relaxation (min_lapw)? This question arises because I read in the wien2k user guide that It (PORT) minimizes the total energy and NOT the forces (using the forces as derivative of E vs. atomic positions).. As I understand, the PORT method will use total energy, instead of force on nuclei, as a criterion to find the equilibrium positions of atoms, i.e., the PORT method will find an energy minimum by a real displacement of atoms, rather than by find a structure in which forces on atoms are zero. This means that the forces on nuclei is NOT the essential ingredient in the PORT method, and PORT method is still valid (as long as the total energy are calcuated correctly) even in the presence of spin-orbit coupling. Is my ratiocination correct? 5) Could you please also explain to me the meaning of some variables in the source code of lapw2? In the SUBROUTINE FOMAI1 (fomai1.f), there are four variables relating to the Pulay correction from the valence electrons: fsph, fsph2, forb, and fnsp. In the SUBROUTINE fsumai1 (fsumai1.F) there is one variable: fsur. In the SUBROUTINE FOMAI2 (fomai2.F), there is one variable: fvdrho. As I understand, (not for sure), fvdrho comes from Eq. A8 in PhysRevB.43.6411(1991), fsur comes from Eq. A12 in the paper, and fnsp comes from Eq. A20 in the paper. Am I right? Then my question is which formula are related to fsph, fsph2, and forb? Thank you very much. Best Regards, Zhiyong Zhu Post Doctoral Fellow *King Abdullah University of Science and Technology* (*KAUST*) -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120102/7caf9d0c/attachment.htm
[Wien] Error in DOS calculation
Dear wien2k users, We have completed SCF of a system successfully. But after achieving convergence when we go for DOS calculation, the following error occurs (after the command X lapw2 -qtl -c -up): forrtl: severe (24): end-of-file during read, unit 29, file /home/shamik/Desktop/filename/filename.energydn Image PCRoutineLine Source lapw2c 006CB65A Unknown Unknown Unknown lapw2c 006CA1D5 Unknown Unknown Unknown lapw2c 0067A0C6 Unknown Unknown Unknown lapw2c 00636BF6 Unknown Unknown Unknown lapw2c 00636369 Unknown Unknown Unknown lapw2c 006598B9 Unknown Unknown Unknown lapw2c 004C1147 fermi_ 67 fermi_tmp_.F lapw2c 0059A6F6 MAIN__278 lapw2_tmp_.F lapw2c 00403CCC Unknown Unknown Unknown libc.so.6 003C3C01EE5D Unknown Unknown Unknown lapw2c 00403BC9 Unknown Unknown Unknown 1.147u 0.412s 0:01.56 99.3% 0+0k 0+20216io 0pf+0w error: command /home/shamik/Desktop/Wien2K_30-12-08/WIEN2k/lapw2c uplapw2.def failed We are unable to understand what could be the reason for this. 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120102/d3ec4853/attachment.htm
[Wien] Questions about forces on nuclei in the presence of spin orbit coupling
As shown in the Wien2k webpage and maillist, *In spin-orbit calculations forces are not yet implemented*. The forces on nuclei (even after Pulay correction) are meaningless when the spin-orbit coupling is switched on, even though forces are produced without any warnings. However, I don't understand exactly the reason why the forces are meaningless. As I guess, (not for sure), the reason is that the force calculations in wien2k is based on the paper by Yu, et al ( PhysRevB.43.6411(1991)All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method), in which, however, only the nonrelativistic case is treated. If I am right, then my questions are: 1) Has the scalar relativistic effect (i.e. the mass and Darwin terms) already been considered in the force calculations in wien2k? If yes, what is the difference between the cases with and without scalar relativistic effect? Is there any additional force, compared with the formula in PhysRevB.43.6411(1991), due to the presence of scalar relativistic effect? Yes, the force calculations are based on the paper by Yu et al.. but already in a scalar relativistic formulation. Thus there are no extra terms for scalar relativistic wf, only the meaning of psi is different in that sense that the scalarrelativistic psi has to be taken,. 2) What is the meaning of *In spin-orbit calculations forces are not yet implemented*? As I understand, *not yet implemented* means that the additional forces due to the presence of spin-orbit coupling are not calculated at all. If this is true, then the forces calculated with and without spin-orbit coupling should be same. However, I find that the forces on nuclei are changed very much when spin-orbit coupling is switched on. It means what it means: in SO calculations there is an additional term in the Hamiltonian, which would give rise to an additional term in the Pulay corrections, which is not implemented. Why should the forces be the same ? You change the wavefunctions with SO, but not the Pulay corrections, thus the result will change. 3) Is there any physical meaning, (although perhaps not the real physics or not the correct physics), of the forces on nuclei (after Pulay correction) in the presence of spin-orbit coupling? Take a nonmagnetic calculation as an example. As I understand, (not for sure), without spin-orbit coupling, the Pulay correction from the valence electrons is calculated using the wavefunctions and energy eigenvalues from non-spin-polarized lapw1 calculations. With spin-orbit coupling, two sets of data (wavefunctions and energy eigenvalues) are obtained from lapw1 and lapwso calculations: one is for spin up and one is for spin down. Then the Pulay correction of forces from valence electrons is calculated using these two sets of data. This means that the additional forces due to spin-orbit coupling are caused by the modification of wavefunctions due to spin-orbit coupling. Is my statement correct? Yes. 4) If the forces calculated with spin-orbit coupling are indeed incorrect and meaningless, can we use PORT option in case.inM when doing atomic relaxation (min_lapw)? This question arises because I read in the wien2k user guide that It (PORT) minimizes the total energy and NOT the forces (using the forces as derivative of E vs. atomic positions).. As I understand, the PORT method will use total energy, instead of force on nuclei, as a criterion to find the equilibrium positions of atoms, i.e., the PORT method will find an energy minimum by a real displacement of atoms, rather than by find a structure in which forces on atoms are zero. This means that the forces on nuclei is NOT the essential ingredient in the PORT method, and PORT method is still valid (as long as the total energy are calcuated correctly) even in the presence of spin-orbit coupling. Is my ratiocination correct? No, you can't use PORT. PORT uses the gradiant of E-tot, i.e. the forces in order to move atoms in the proper direction and if they do not fit with the resulting E-tot, it will give up. 5) Could you please also explain to me the meaning of some variables in the source code of lapw2? In the SUBROUTINE FOMAI1 (fomai1.f), there are four variables relating to the Pulay correction from the valence electrons: fsph, fsph2, forb, and fnsp. In the SUBROUTINE fsumai1 (fsumai1.F) there is one variable: fsur. In the SUBROUTINE FOMAI2 (fomai2.F), there is one variable: fvdrho. As I understand, (not for sure), fvdrho comes from Eq. A8 in PhysRevB.43.6411(1991), fsur comes from Eq. A12 in the paper, and fnsp comes from Eq. A20 in the paper. Am I right? Then my question is which formula are related to fsph, fsph2, and forb? This is a long time ago and I would have to go through all equations again to identify them. But it should not be too difficult PS: As mentioned in
[Wien] Error in DOS calculation
You need to calculatelapw1 -dnfirst Am 02.01.2012 10:34, schrieb shamik chakrabarti: Dear wien2k users, We have completed SCF of a system successfully. But after achieving convergence when we go for DOS calculation, the following error occurs (after the command X lapw2 -qtl -c -up): forrtl: severe (24): end-of-file during read, unit 29, file /home/shamik/Desktop/filename/filename.energydn Image PCRoutineLineSource lapw2c 006CB65A Unknown Unknown Unknown lapw2c 006CA1D5 Unknown Unknown Unknown lapw2c 0067A0C6 Unknown Unknown Unknown lapw2c 00636BF6 Unknown Unknown Unknown lapw2c 00636369 Unknown Unknown Unknown lapw2c 006598B9 Unknown Unknown Unknown lapw2c 004C1147 fermi_ 67 fermi_tmp_.F lapw2c 0059A6F6 MAIN__278 lapw2_tmp_.F lapw2c 00403CCC Unknown Unknown Unknown libc.so.6 003C3C01EE5D Unknown Unknown Unknown lapw2c 00403BC9 Unknown Unknown Unknown 1.147u 0.412s 0:01.56 99.3% 0+0k 0+20216io 0pf+0w error: command /home/shamik/Desktop/Wien2K_30-12-08/WIEN2k/lapw2c uplapw2.def failed We are unable to understand what could be the reason for this. 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 at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] Questions about forces on nuclei in the presence of spin orbit coupling
is NOT the essential ** ingredient in the PORT method, and PORT method is still valid (as long as the total ** energy are calcuated correctly) even in the presence of spin-orbit coupling. Is my ** ratiocination correct? * No, you can't use PORT. PORT uses the gradiant of E-tot, i.e. the forces in order to move atoms in the proper direction and if they do not fit with the resulting E-tot, it will give up. * 5) Could you please also explain to me the meaning of some variables in the source code ** of lapw2? In the SUBROUTINE FOMAI1 (fomai1.f), there are four variables relating to the ** Pulay correction from the valence electrons: fsph, fsph2, forb, and fnsp. In the SUBROUTINE ** fsumai1 (fsumai1.F) there is one variable: fsur. In the SUBROUTINE FOMAI2 (fomai2.F), there ** is one variable: fvdrho. As I understand, (not for sure), fvdrho comes from Eq. A8 in ** PhysRevB.43.6411(1991), fsur comes from Eq. A12 in the paper, and fnsp comes from ** Eq. A20 in the paper. Am I right? Then my question is which formula are related to fsph, ** fsph2, and forb? * This is a long time ago and I would have to go through all equations again to identify them. But it should not be too difficult PS: As mentioned in UG, you can switch off SO for light atoms (eg. oxygens), and then the forces for those atoms are still ok and meaningful. = Thank you so much for you kind suggestions. This does not help me, because spin-orbit coupling for all atoms are important in my calculations. Best Regards, Zhiyong Zhu -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120102/f6ac1a04/attachment.htm
[Wien] hybrid functionals based on the Yukawa potential
Dear Peter and Fabien, Are hybrid functionals based on the Yukawa potential implemented in the current version of the code? Your, Saeid Jalali University of Isfahan (http://www.ui.ac.ir)
[Wien] I still have problem with wienk in parallel mode
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[Wien] I still have problem with wienk in parallel mode
2012/1/2 Nilton nilton.dantas at gmail.com: Dear L. Marks, I did your suggestions but unfortunately I have no success yet. 2011/12/28 Laurence Marks L-marks at northwestern.edu Suggestions, assuming that all your computers are dual quadcores: a) Use as .machines file 1:bodesking.uefs.br:8 1:compute-0-0.local:8 1:compute-0-1.local:8 This will run 3 tasks each using mpi with 8 cores on each computer. If they are not dual quadcores but only have (for instance) 4 cores change the 8 to 4. I tried it with 8 and 4 options. My computer is an xeon quadcore, but I am not sure if it is dual.? Here is the output of /proc/cpuinfo ?-- processor?? : 0 vendor_id?? : GenuineIntel cpu family? : 6 model?? : 30 The number of these will tell you how many cores you have (and it could be twice the true number if hyperthreading is on).
[Wien] I still have problem with wienk in parallel mode
just a remark Xeon X3430 do not come with hyperthreading and allows a max of 4 threads equal to the number of cores A fast check whether it uses all 4 cores is to check with top (type 1) with OMP_NUM_THREADS=4 running the lapw1 benchmark. (top will show you all active processors and how they are used) Note if you run Wien2k with W2Web it takes the number of threads from the time W2Web was started but not the one you give in the bash.rc. That means if you change the number of threads in bash.rc killl w2web and restart it. Check that there is not another setting of OMP_NUM_THREADS or MKL_NUM_THREADS to dynamic that overrides youre settings, in that case it may use something different, as Mark mentioned in a reply some time back. Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Laurence Marks [L-marks at northwestern.edu] Gesendet: Montag, 2. Januar 2012 19:43 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] I still have problem with wienk in parallel mode 2012/1/2 Nilton nilton.dantas at gmail.com: Dear L. Marks, I did your suggestions but unfortunately I have no success yet. 2011/12/28 Laurence Marks L-marks at northwestern.edu Suggestions, assuming that all your computers are dual quadcores: a) Use as .machines file 1:bodesking.uefs.br:8 1:compute-0-0.local:8 1:compute-0-1.local:8 This will run 3 tasks each using mpi with 8 cores on each computer. If they are not dual quadcores but only have (for instance) 4 cores change the 8 to 4. I tried it with 8 and 4 options. My computer is an xeon quadcore, but I am not sure if it is dual. Here is the output of /proc/cpuinfo -- processor : 0 vendor_id : GenuineIntel cpu family : 6 model : 30 The number of these will tell you how many cores you have (and it could be twice the true number if hyperthreading is on).
[Wien] I still have problem with wienk in parallel mode
The number of these will tell you how many cores you have (and it could be twice the true number if hyperthreading is on). From http://fixunix.com/redhat/16135-how-determine-linux-real-cpus-vs-hyperthreaded-ht-virtual-cpus.html a) This should report the total number of physical CPUs: grep -i physical id /proc/cpuinfo | sort -u | wc -l b) This should report the total number of logical CPUs: grep -i processor /proc/cpuinfo | sort -u | wc -l Slight oops: I just copied these without checking them -- and the answer I copied is not right! In any case, as Gerhard says there is no hyperthreading for those CPUs so you can get the maximum number of cores from the second grep (and then use this in the :X line, probably :4 for you. I think you have a /etc/hosts or DNS issue. -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
[Wien] I still have problem with wienk in parallel mode
Dear Marks and Fecher, I checked the cpu and it is 4 cores without hyperthread. I am running the tasks in console not with w2web. I checked my dns and it is ok as you can see below ping output [nilton at bodesking ~]$ ping compute-0-0 PING compute-0-0.local (10.1.255.254) 56(84) bytes of data. 64 bytes from compute-0-0.local (10.1.255.254): icmp_seq=1 ttl=64 time=0.183 ms 64 bytes from compute-0-0.local (10.1.255.254): icmp_seq=2 ttl=64 time=0.266 ms 64 bytes from compute-0-0.local (10.1.255.254): icmp_seq=3 ttl=64 time=0.205 ms 64 bytes from compute-0-0.local (10.1.255.254): icmp_seq=4 ttl=64 time=0.217 ms --- compute-0-0.local ping statistics --- 4 packets transmitted, 4 received, 0% packet loss, time 2999ms rtt min/avg/max/mdev = 0.183/0.217/0.266/0.035 ms [nilton at bodesking ~]$ ping compute-0-1 PING compute-0-1.local (10.1.255.253) 56(84) bytes of data. 64 bytes from compute-0-1.local (10.1.255.253): icmp_seq=1 ttl=64 time=0.270 ms 64 bytes from compute-0-1.local (10.1.255.253): icmp_seq=2 ttl=64 time=0.257 ms --- compute-0-1.local ping statistics --- 2 packets transmitted, 2 received, 0% packet loss, time 1000ms rtt min/avg/max/mdev = 0.257/0.263/0.270/0.017 ms [nilton at bodesking ~]$ And here is the configurations of parallel_options setenv USE_REMOTE 1 setenv MPI_REMOTE 1 setenv WIEN_GRANULARITY 1 setenv WIEN_MPIRUN mpirun -v -np _NP_ -machinefile _HOSTS_ _EXEC_ --- 2012/1/2 Gerhard Fecher fecher at uni-mainz.de just a remark Xeon X3430 do not come with hyperthreading and allows a max of 4 threads equal to the number of cores A fast check whether it uses all 4 cores is to check with top (type 1) with OMP_NUM_THREADS=4 running the lapw1 benchmark. (top will show you all active processors and how they are used) Note if you run Wien2k with W2Web it takes the number of threads from the time W2Web was started but not the one you give in the bash.rc. That means if you change the number of threads in bash.rc killl w2web and restart it. Check that there is not another setting of OMP_NUM_THREADS or MKL_NUM_THREADS to dynamic that overrides youre settings, in that case it may use something different, as Mark mentioned in a reply some time back. I checked about OMP_NUM_THREADS and I have only one. Any clues? Nilton -- Nilton S. Dantas Universidade Estadual de Feira de Santana Departamento de Ci?ncias Exatas ?rea de Inform?tica Av. Transnordestina, S/N, Bairro Novo Horizonte CEP 44036900 - Feira de Santana, Bahia, Brasil Tel./Fax +55 75 31618086 http://www2.ecomp.uefs.br/ http://www.uefs.br/portal -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120102/402ebe46/attachment-0001.htm
[Wien] I still have problem with wienk in parallel mode
Sorry, no. The error report you are getting implies a communication error and ping wont fully check this. Run the ssh command at the end of your output just at the terminal, with the appropriate exec. It is either this, or somehow you are losing the sed replacement of the executable name. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Jan 2, 2012 1:50 PM, Nilton nilton.dantas at gmail.com wrote: Dear Marks and Fecher, I checked the cpu and it is 4 cores without hyperthread. I am running the tasks in console not with w2web. I checked my dns and it is ok as you can see below ping output [nilton at bodesking ~]$ ping compute-0-0 PING compute-0-0.local (10.1.255.254) 56(84) bytes of data. 64 bytes from compute-0-0.local (10.1.255.254): icmp_seq=1 ttl=64 time=0.183 ms 64 bytes from compute-0-0.local (10.1.255.254): icmp_seq=2 ttl=64 time=0.266 ms 64 bytes from compute-0-0.local (10.1.255.254): icmp_seq=3 ttl=64 time=0.205 ms 64 bytes from compute-0-0.local (10.1.255.254): icmp_seq=4 ttl=64 time=0.217 ms --- compute-0-0.local ping statistics --- 4 packets transmitted, 4 received, 0% packet loss, time 2999ms rtt min/avg/max/mdev = 0.183/0.217/0.266/0.035 ms [nilton at bodesking ~]$ ping compute-0-1 PING compute-0-1.local (10.1.255.253) 56(84) bytes of data. 64 bytes from compute-0-1.local (10.1.255.253): icmp_seq=1 ttl=64 time=0.270 ms 64 bytes from compute-0-1.local (10.1.255.253): icmp_seq=2 ttl=64 time=0.257 ms --- compute-0-1.local ping statistics --- 2 packets transmitted, 2 received, 0% packet loss, time 1000ms rtt min/avg/max/mdev = 0.257/0.263/0.270/0.017 ms [nilton at bodesking ~]$ And here is the configurations of parallel_options setenv USE_REMOTE 1 setenv MPI_REMOTE 1 setenv WIEN_GRANULARITY 1 setenv WIEN_MPIRUN mpirun -v -np _NP_ -machinefile _HOSTS_ _EXEC_ --- 2012/1/2 Gerhard Fecher fecher at uni-mainz.de just a remark Xeon X3430 do not come with hyperthreading and allows a max of 4 threads equal to the number of cores A fast check whether it uses all 4 cores is to check with top (type 1) with OMP_NUM_THREADS=4 running the lapw1 benchmark. (top will show you all active processors and how they are used) Note if you run Wien2k with W2Web it takes the number of threads from the time W2Web was started but not the one you give in the bash.rc. That means if you change the number of threads in bash.rc killl w2web and restart it. Check that there is not another setting of OMP_NUM_THREADS or MKL_NUM_THREADS to dynamic that overrides youre settings, in that case it may use something different, as Mark mentioned in a reply some time back. I checked about OMP_NUM_THREADS and I have only one. Any clues? Nilton -- Nilton S. Dantas Universidade Estadual de Feira de Santana Departamento de Ci?ncias Exatas ?rea de Inform?tica Av. Transnordestina, S/N, Bairro Novo Horizonte CEP 44036900 - Feira de Santana, Bahia, Brasil Tel./Fax +55 75 31618086 http://www2.ecomp.uefs.br/ http://www.uefs.br/portal ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120102/1532a8ac/attachment.htm
[Wien] I still have problem with wienk in parallel mode
model name : Intel(R) Xeon(R) CPU X3430 @ 2.40GHz stepping: 5 cpu MHz : 1197.000 Are you running at half speed ??? At least on my machines it would indicate the expected cpu MHz of 2400 d) Do cd $WIENROOT ; cp lapw1para lapw1para_hold then edit lapw1para and change the first line to #!/bin/csh -xf . This will give you masses of output, and may show an error. If nothing else it will show a command such as mpirun ... You can then paste this particular command and run it at the terminal to get more information. I did. I dont got any error. but an strange message: it is a long message. I have the message in a file--- sleep 1 Pseudo-terminal will not be allocated because stdin is not a terminal. ssh: cd /home/nilton/pesquisa/dftCalc/calWien/gaxtl1-xas/075/case;time mpirun -np 4 -machinefile .machine: Name or service not known end -- It seems that are looking for .machine file. but It dont exist. I can paste this command because it dont have the exec. file In principle this message should give you some clues. The mpirun command you listed is incomplete and wrong. You said you have: setenv WIEN_MPIRUN mpirun -v -np _NP_ -machinefile _HOSTS_ _EXEC_ I think the -v is wrong ?? Try: cd /home/nilton/pesquisa/dftCalc/calWien/gaxtl1-xas/075/case which mpirun ls -las lapw1*.def (you should have lapw1_1.def (and also _2,_3) ls -als .machine* you should have a file .machine1 and the content should be 4 lines with the corresponding hostnames If you have it, try mpirun -np 4 -machinefile .machine1 lapw1_mpi lapw1_1.def -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] hybrid functionals based on the Yukawa potential
No. It will be available with WIEN2k_12 But be aware that such calculations are VERY expensive. Am 02.01.2012 18:55, schrieb sjalali at phys.ui.ac.ir: Dear Peter and Fabien, Are hybrid functionals based on the Yukawa potential implemented in the current version of the code? Your, Saeid Jalali University of Isfahan (http://www.ui.ac.ir) ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
