Re: [Wien] calculation is not working.
-lxc and -lxcf03 tells the compiler's linker to use the LIBXC library files named libxc.a and libxcf03.a, respectively. As the error message says, it cannot find the libxc.a and libxcf03.a files. The path to the files set in LIBXC-LIBS of siteconfig might incorrect, or your installation of LIBXC may have failed. Make sure the autoreconf to 'make install' step complete successfully (the 'make clean' step is optional) [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html ]. Or if you will not be using the LIBXC-keywords for using the extended set of XC energy/potential functionals, another solution should be to rerun siteconfig like for the first time again and specify that you do not want to use the LIBXC. To do that, navigate to the base installation directory ($WIENROOT) and do in the terminal: username@computername:~/WIEN2k$ rm WIEN2k_INSTALLDATE username@computername:~/WIEN2k$ ./siteconfig ... Would you like to use LIBXC (that you have installed)? (y,N): N ... On 8/9/2018 9:09 AM, Ramsewak Kashyap wrote: Compile time errors (if any) were: SRC_lapw0/compile.msg:collect2: error: ld returned 1 exit status SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1 SRC_lapw0/compile.msg:make: *** [seq] Error 2 . . . . and compile.msg error is- /usr/bin/ld: cannot find -lxcf03 /usr/bin/ld: cannot find -lxc collect2: error: ld returned 1 exit status Makefile:130: recipe for target 'lapw0' failed make[1]: *** [lapw0] Error 1 make[1]: Leaving directory '/home/ram/WIEN2k/SRC_lapw0' Makefile:119: recipe for target 'seq' failed make: *** [seq] Error 2 make: *** No rule to make target 'complex'. Stop. ___ 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] calculation is not working.
Compile time errors (if any) were: SRC_lapw0/compile.msg:collect2: error: ld returned 1 exit status SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1 SRC_lapw0/compile.msg:make: *** [seq] Error 2 . . . . and compile.msg error is- /usr/bin/ld: cannot find -lxcf03 /usr/bin/ld: cannot find -lxc collect2: error: ld returned 1 exit status Makefile:130: recipe for target 'lapw0' failed make[1]: *** [lapw0] Error 1 make[1]: Leaving directory '/home/ram/WIEN2k/SRC_lapw0' Makefile:119: recipe for target 'seq' failed make: *** [seq] Error 2 make: *** No rule to make target 'complex'. Stop. On Fri, Aug 3, 2018 at 7:13 AM, Gavin Abo wrote: > See: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. > at/msg17212.html > > > On 8/2/2018 9:04 AM, Ramsewak Kashyap wrote: > > > I have update wien2k 18.2 and running the TiC example. Calculation giving > this error > > > next is setrmt > next is nn > STOP NN ENDS > specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax > (about 1.d-5, 20)] > DSTMAX: 20.000 > iix,iiy,iiz 5 5 5 42.2137446 > 42.213744642.2137446 > NAMED ATOM: Ti1 Z changed to IATNR+999 to determine equivalency > NAMED ATOM: C 1 Z changed to IATNR+999 to determine equivalency > > ATOM 1 Ti1ATOM 2 C 1 > RMT( 1)=2.19000 AND RMT( 2)=1.79000 > SUMS TO 3.98000 LT. NN-DIST= 4.22137 > > ATOM 2 C 1ATOM 1 Ti1 > RMT( 2)=1.79000 AND RMT( 1)=2.19000 > SUMS TO 3.98000 LT. NN-DIST= 4.22137 > 0.000u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w > next is sgroup > > sgroup(20:33:41) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w > Names of point group: m-3m 4/m -3 2/m Oh > Names of point group: m-3m 4/m -3 2/m Oh > Number and name of space group: 225 (F m -3 m) > next is symmery > > symmetry (20:33:41) SPACE GROUP CONTAINS INVERSION > 0.000u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w > next is lstart > SELECT XCPOT: > recommended: PBE[(13) GGA of Perdew-Burke-Ernzerhof 96] >LDA[( 5)] >WC [(11) GGA of Wu-Cohen 2006] >PBESOL [(19) GGA of Perdew etal. 2008] > SELECT ENERGY to separate core and valence states: > recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) > ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select > core state > Note: The following floating-point exceptions are signalling: > IEEE_UNDERFLOW_FLAG IEEE_DENORMAL > STOP LSTART ENDS > > inputfiles prepared (20:33:41) > inputfiles prepared > next is kgen > STOP KGEN ENDS > NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) > length of reciprocal lattice vectors: 1.289 1.289 1.289 10.000 > 10.000 10.000 > 47 k-points generated, ndiv= 10 10 10 > next is dstart > > dstart -p(20:33:42) running dstart in single mode > dstart: error while loading shared libraries: libopenblas.so.0: cannot open > shared object file: No such file or directory > 0.004u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w > error: command /home/ram/WIEN2k/dstartpara dstart.def failed > n stop error n > > -- > Ramsewak Kashyap > Saha Institute of Nuclear Physics > 9473811023 > > > ___ > 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 > > -- Ramsewak Kashyap Saha Institute of Nuclear Physics 9473811023 ___ 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] volume and atomic position relaxation
Probably in one space group certain atom positions can change, whereas they cannot in the other. I suggest that you use Xcrygen or similar to look at the positions, and also "x nn" and the BVS (if it is a compound) for both the initial and final struct. Without knowing more details I suspect that nobody will be able to answer you in detail. On Thu, Aug 9, 2018 at 8:45 AM, Aaron Jung wrote: > I also calculated the full relaxation for another structure . > > For the space group #167, the energy difference is huge. > > But for the space group #194, the difference is smaller than #167's one. > > > Two structure have same the number of atoms; 28 atoms in the structure > file. > I don't understand this result. How can I explain for this figure? > > > Thanks, > > Myung-Chul. > > = > > Myung-Chul Jung > > > Ph. D student > > Department of Applied Physics > > Korea University, Sejong campus > > 2511 Sejong-ro, Sejong > > 30019, Republic of Korea > > = > -- 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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A ___ 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] volume and atomic position relaxation
I also calculated the full relaxation for another structure . For the space group #167, the energy difference is huge. But for the space group #194, the difference is smaller than #167's one. Two structure have same the number of atoms; 28 atoms in the structure file. I don't understand this result. How can I explain for this figure? Thanks, Myung-Chul. = Myung-Chul Jung Ph. D student Department of Applied Physics Korea University, Sejong campus 2511 Sejong-ro, Sejong 30019, Republic of Korea = ___ 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] $DEC! NOOPTIMIZE equivalents in gfortran?
I changed the version to include a pre-converged MSR1 A fresh pair of eyes would be useful. The minimum is somewhere in the range for atom 7 z 0.2610-0.2616, but it is very ill-conditioned and noisy. Why is unclear. On Thu, Aug 9, 2018 at 7:11 AM, Laurence Marks wrote: > Test case is not a simple question, as the Kahan summations in charge.f > are used in lapw0/1/2 mixer and a few other places. I have noticed minor > changes in energies (1E-5 Ryd) with preventing ifort from optimizing > charge.f. However, this is very tricky as ifort does 80 bit operations and > only later truncates to 64, so it could be that without optimization the > results are less accurate. In an ideal world the compiler will use 80 bit > carries and not optimize out the summation. > > If useful, a nasty ill-conditioned case is at > https://drive.google.com/file/d/18xlI3-qf4RKOS8mWdR38bfo4a9Y > q_t4u/view?usp=sharing > > You will need to do lstart/dstart then a few (15-25) MSR1 before switching > to MSR1a. The convergence is somewhat random, some of this may be in the > mixer and some elsewhere. By ill-conditioned I mean that if you first do 24 > MSR1 versus 25, the number of iterations to convergence, or even whether it > converges will be different. Sometimes two runs from the same starting > points converge (or not) in a different number of iterations. > > Where the ill-conditioning comes from is unclear to me. > > > On Thu, Aug 9, 2018 at 3:21 AM, Pavel Ondračka > wrote: > >> I can look at the gfortran, what is your testcase? >> >> I tried to take a quick look with the full mixer using one random TiO2 >> case. I put a breakpoint after some random Kahan sum (specifically this >> was at charge.f:150 in Wien2k 18.2) and I looked for the differences >> between O0 and O2. I was actually looking for small differences, but >> the value of sum was 0 with -O2 vs 739.29 with -O0! >> >> Hence in this case it looks like either the different optimization >> levels influence the program flow, or the optimizations caused the >> shift of the breakpoint to some other place. >> >> It might also be possible that this is a gdb problem since there is a >> lot of >> ** On entry to DHSEQR parameter number 4 had an illegal value >> ** On entry to DGEBAL parameter number 3 had an illegal value >> ** On entry to DGEHRD parameter number 2 had an illegal value >> spam which I have no idea about and > (access outside bounds of object referenced via synthetic pointer)> >> >> BTW valgrind is also not happy with the mixer (even at -O0 there are >> lot of "Use of uninitialised value ... and On entry to DHSEQR parameter >> number 4 had an illegal value ) >> >> If you can produce a simple testcase, I'd be happy to look into the >> Kahan sum problem, but at the moment I can't reproduce with the full >> mixer due to the aforementioned problems. >> >> Best regards >> Pavel >> >> Laurence Marks píše v St 08. 08. 2018 v 11:44 -0500: >> > I am testing adding the compiler directive !DEC$ NOOPTIMIZE to the >> > Kahan summations in charge.f in order to prevent ifort from >> > optimizing the summation away. It seems to help. >> > >> > Does anyone know if there are equivalents in gfortran or other >> > compilers? (I can't find anything for gfortran.) >> > >> > N.B., if anyone has experience with directives and wants to suggest >> > others that may be faster but will avoid optimizing away the >> > summation I am open to suggestions. >> > >> > ___ >> > Wien mailing list >> > Wien@zeus.theochem.tuwien.ac.at >> > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.the >> ochem.tuwien.ac.at_mailman_listinfo_wien&d=DwIGaQ&c=yHlS04Hh >> Braes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4r >> nxTj8IUxm818jnvqKFdqWLwmqg0&m=QyQYMuoW6bN9WUM8q9rgMGkZX1qo4m >> hebpNwy6CgZYg&s=AO9cbzTkaL7wjby4sVvXjic9gjJNqjr4Ok0j7lcCehA&e= >> > 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&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws& >> r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=QyQYMuoW6bN9 >> WUM8q9rgMGkZX1qo4mhebpNwy6CgZYg&s=JEkVkLlljxw4YibMTPxypqQqbu >> 7L_RFseDpnQ2k4LC8&e= >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.the >> ochem.tuwien.ac.at_mailman_listinfo_wien&d=DwIGaQ&c=yHlS04Hh >> Braes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4r >> nxTj8IUxm818jnvqKFdqWLwmqg0&m=QyQYMuoW6bN9WUM8q9rgMGkZX1qo4m >> hebpNwy6CgZYg&s=AO9cbzTkaL7wjby4sVvXjic9gjJNqjr4Ok0j7lcCehA&e= >> 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&d=DwIGaQ&c=yHlS04HhBraes5 >> BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818 >> jnvqKFdqWLwmqg0&m=QyQYMuoW6bN9WUM8q9rgMGkZX1qo4mhebpNwy6CgZY >> g&s=JEkVkLl
Re: [Wien] volume and atomic position relaxation
Dear Tran, Thanks for your reply. There are 28 atoms in my system. As you said, I agree that the large energy is reasonable for this reason. Thank you very much again. Myung-Chul. >Hi, >It depends on the size of your system. For a small unit cell, 1 eV could >be large, but maybe not for one with many atoms. The larger is the >number of atoms with relaxed atomic position, the larger is the change >in the total energy. >FT >On Thursday 2018-08-09 09:25, Aaron Jung wrote: >Date: Thu, 9 Aug 2018 09:25:17 >From: Aaron Jung >Reply-To: A Mailing list for WIEN2k users >To: wien at zeus.theochem.tuwien.ac.at >Subject: [Wien] volume and atomic position relaxation > >Dear all, > >Hello. >I am checking for an equilibrium structure. >First, I got the volume relaxed data from an experimental structure using >non-spin polarized GGA method.; -5, -4. -3. -2. -1. 0, 1, 2, 3, 4, 5, 6, 7, 8%. >The energy is shown as the red one in the attached figure. > > >And then, >I tried to calculate the atomic position relaxation with above each structures >using the same approach. >The relaxed energy is the pink one in the figure. > > >The energy difference between two relaxations is about 1eV. >It is very huge. > >Q. Is the attached data reasonable results in Wien2k program? > > >cf) >I used the same input files for every calculation; k-points=100, RmtKmax=7, >Rmt of each atoms, and so on. > > >Thank you for your interest. >Myung-Chul. > >= > >Myung-Chul Jung > >Ph. D student > >Department of Applied Physics > >Korea University, Sejong campus > >2511 Sejong-ro, Sejong > >30019, Republic of Korea > >= > > > ___ 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] $DEC! NOOPTIMIZE equivalents in gfortran?
Test case is not a simple question, as the Kahan summations in charge.f are used in lapw0/1/2 mixer and a few other places. I have noticed minor changes in energies (1E-5 Ryd) with preventing ifort from optimizing charge.f. However, this is very tricky as ifort does 80 bit operations and only later truncates to 64, so it could be that without optimization the results are less accurate. In an ideal world the compiler will use 80 bit carries and not optimize out the summation. If useful, a nasty ill-conditioned case is at https://drive.google.com/file/d/18xlI3-qf4RKOS8mWdR38bfo4a9Yq_t4u/ view?usp=sharing You will need to do lstart/dstart then a few (15-25) MSR1 before switching to MSR1a. The convergence is somewhat random, some of this may be in the mixer and some elsewhere. By ill-conditioned I mean that if you first do 24 MSR1 versus 25, the number of iterations to convergence, or even whether it converges will be different. Sometimes two runs from the same starting points converge (or not) in a different number of iterations. Where the ill-conditioning comes from is unclear to me. On Thu, Aug 9, 2018 at 3:21 AM, Pavel Ondračka wrote: > I can look at the gfortran, what is your testcase? > > I tried to take a quick look with the full mixer using one random TiO2 > case. I put a breakpoint after some random Kahan sum (specifically this > was at charge.f:150 in Wien2k 18.2) and I looked for the differences > between O0 and O2. I was actually looking for small differences, but > the value of sum was 0 with -O2 vs 739.29 with -O0! > > Hence in this case it looks like either the different optimization > levels influence the program flow, or the optimizations caused the > shift of the breakpoint to some other place. > > It might also be possible that this is a gdb problem since there is a > lot of > ** On entry to DHSEQR parameter number 4 had an illegal value > ** On entry to DGEBAL parameter number 3 had an illegal value > ** On entry to DGEHRD parameter number 2 had an illegal value > spam which I have no idea about and (access outside bounds of object referenced via synthetic pointer)> > > BTW valgrind is also not happy with the mixer (even at -O0 there are > lot of "Use of uninitialised value ... and On entry to DHSEQR parameter > number 4 had an illegal value ) > > If you can produce a simple testcase, I'd be happy to look into the > Kahan sum problem, but at the moment I can't reproduce with the full > mixer due to the aforementioned problems. > > Best regards > Pavel > > Laurence Marks píše v St 08. 08. 2018 v 11:44 -0500: > > I am testing adding the compiler directive !DEC$ NOOPTIMIZE to the > > Kahan summations in charge.f in order to prevent ifort from > > optimizing the summation away. It seems to help. > > > > Does anyone know if there are equivalents in gfortran or other > > compilers? (I can't find anything for gfortran.) > > > > N.B., if anyone has experience with directives and wants to suggest > > others that may be faster but will avoid optimizing away the > > summation I am open to suggestions. > > > > ___ > > 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&d=DwIGaQ&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=QyQYMuoW6bN9WUM8q9rgMGkZX1qo4m > hebpNwy6CgZYg&s=AO9cbzTkaL7wjby4sVvXjic9gjJNqjr4Ok0j7lcCehA&e= > > 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&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=QyQYMuoW6bN9WUM8q9rgMGkZX1qo4m > hebpNwy6CgZYg&s=JEkVkLlljxw4YibMTPxypqQqbu7L_RFseDpnQ2k4LC8&e= > > ___ > 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&d=DwIGaQ&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=QyQYMuoW6bN9WUM8q9rgMGkZX1qo4m > hebpNwy6CgZYg&s=AO9cbzTkaL7wjby4sVvXjic9gjJNqjr4Ok0j7lcCehA&e= > 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&d=DwIGaQ&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=QyQYMuoW6bN9WUM8q9rgMGkZX1qo4m > hebpNwy6CgZYg&s=JEkVkLlljxw4YibMTPxypqQqbu7L_RFseDpnQ2k4LC8&e= > -- 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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A ___
Re: [Wien] volume and atomic position relaxation
Yes On Thursday 2018-08-09 12:06, Dr. K. C. Bhamu wrote: Date: Thu, 9 Aug 2018 12:06:48 From: Dr. K. C. Bhamu Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] volume and atomic position relaxation Dear Dr. Tran, Maybe you are talking about this criterion in reference to energy/atom. is it? regards Bhamu On Thu, Aug 9, 2018 at 3:28 PM, wrote: Hi, It depends on the size of your system. For a small unit cell, 1 eV could be large, but maybe not for one with many atoms. The larger is the number of atoms with relaxed atomic position, the larger is the change in the total energy. FT On Thursday 2018-08-09 09:25, Aaron Jung wrote: Date: Thu, 9 Aug 2018 09:25:17 From: Aaron Jung Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] volume and atomic position relaxation Dear all, Hello. I am checking for an equilibrium structure. First, I got the volume relaxed data from an experimental structure using non-spin polarized GGA method.; -5, -4. -3. -2. -1. 0, 1, 2, 3, 4, 5, 6, 7, 8%. The energy is shown as the red one in the attached figure. And then, I tried to calculate the atomic position relaxation with above each structures using the same approach. The relaxed energy is the pink one in the figure. The energy difference between two relaxations is about 1eV. It is very huge. Q. Is the attached data reasonable results in Wien2k program? cf) I used the same input files for every calculation; k-points=100, RmtKmax=7, Rmt of each atoms, and so on. Thank you for your interest. Myung-Chul. = Myung-Chul Jung Ph. D student Department of Applied Physics Korea University, Sejong campus 2511 Sejong-ro, Sejong 30019, Republic of Korea = ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] volume and atomic position relaxation
Dear Dr. Tran, Maybe you are talking about this criterion in reference to energy/atom. is it? regards Bhamu On Thu, Aug 9, 2018 at 3:28 PM, wrote: > Hi, > > It depends on the size of your system. For a small unit cell, 1 eV could > be large, but maybe not for one with many atoms. The larger is the > number of atoms with relaxed atomic position, the larger is the change > in the total energy. > > FT > > On Thursday 2018-08-09 09:25, Aaron Jung wrote: > > Date: Thu, 9 Aug 2018 09:25:17 >> From: Aaron Jung >> Reply-To: A Mailing list for WIEN2k users > at> >> To: wien@zeus.theochem.tuwien.ac.at >> Subject: [Wien] volume and atomic position relaxation >> >> Dear all, >> >> Hello. >> I am checking for an equilibrium structure. >> First, I got the volume relaxed data from an experimental structure using >> non-spin polarized GGA method.; -5, -4. -3. -2. -1. 0, 1, 2, 3, 4, 5, 6, 7, >> 8%. >> The energy is shown as the red one in the attached figure. >> >> >> And then, >> I tried to calculate the atomic position relaxation with above each >> structures using the same approach. >> The relaxed energy is the pink one in the figure. >> >> >> The energy difference between two relaxations is about 1eV. >> It is very huge. >> >> Q. Is the attached data reasonable results in Wien2k program? >> >> >> cf) >> I used the same input files for every calculation; k-points=100, >> RmtKmax=7, Rmt of each atoms, and so on. >> >> >> Thank you for your interest. >> Myung-Chul. >> >> = >> >> Myung-Chul Jung >> >> >> Ph. D student >> >> Department of Applied Physics >> >> Korea University, Sejong campus >> >> 2511 Sejong-ro, Sejong >> >> 30019, Republic of Korea >> >> = >> >> >> > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] volume and atomic position relaxation
Hi, It depends on the size of your system. For a small unit cell, 1 eV could be large, but maybe not for one with many atoms. The larger is the number of atoms with relaxed atomic position, the larger is the change in the total energy. FT On Thursday 2018-08-09 09:25, Aaron Jung wrote: Date: Thu, 9 Aug 2018 09:25:17 From: Aaron Jung Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] volume and atomic position relaxation Dear all, Hello. I am checking for an equilibrium structure. First, I got the volume relaxed data from an experimental structure using non-spin polarized GGA method.; -5, -4. -3. -2. -1. 0, 1, 2, 3, 4, 5, 6, 7, 8%. The energy is shown as the red one in the attached figure. And then, I tried to calculate the atomic position relaxation with above each structures using the same approach. The relaxed energy is the pink one in the figure. The energy difference between two relaxations is about 1eV. It is very huge. Q. Is the attached data reasonable results in Wien2k program? cf) I used the same input files for every calculation; k-points=100, RmtKmax=7, Rmt of each atoms, and so on. Thank you for your interest. Myung-Chul. = Myung-Chul Jung Ph. D student Department of Applied Physics Korea University, Sejong campus 2511 Sejong-ro, Sejong 30019, Republic of Korea = ___ 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] $DEC! NOOPTIMIZE equivalents in gfortran?
I can look at the gfortran, what is your testcase? I tried to take a quick look with the full mixer using one random TiO2 case. I put a breakpoint after some random Kahan sum (specifically this was at charge.f:150 in Wien2k 18.2) and I looked for the differences between O0 and O2. I was actually looking for small differences, but the value of sum was 0 with -O2 vs 739.29 with -O0! Hence in this case it looks like either the different optimization levels influence the program flow, or the optimizations caused the shift of the breakpoint to some other place. It might also be possible that this is a gdb problem since there is a lot of ** On entry to DHSEQR parameter number 4 had an illegal value ** On entry to DGEBAL parameter number 3 had an illegal value ** On entry to DGEHRD parameter number 2 had an illegal value spam which I have no idea about and BTW valgrind is also not happy with the mixer (even at -O0 there are lot of "Use of uninitialised value ... and On entry to DHSEQR parameter number 4 had an illegal value ) If you can produce a simple testcase, I'd be happy to look into the Kahan sum problem, but at the moment I can't reproduce with the full mixer due to the aforementioned problems. Best regards Pavel Laurence Marks píše v St 08. 08. 2018 v 11:44 -0500: > I am testing adding the compiler directive !DEC$ NOOPTIMIZE to the > Kahan summations in charge.f in order to prevent ifort from > optimizing the summation away. It seems to help. > > Does anyone know if there are equivalents in gfortran or other > compilers? (I can't find anything for gfortran.) > > N.B., if anyone has experience with directives and wants to suggest > others that may be faster but will avoid optimizing away the > summation I am open to suggestions. > > ___ > 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
[Wien] volume and atomic position relaxation
Dear all, Hello. I am checking for an equilibrium structure. First, I got the volume relaxed data from an experimental structure using non-spin polarized GGA method.; -5, -4. -3. -2. -1. 0, 1, 2, 3, 4, 5, 6, 7, 8%. The energy is shown as the red one in the attached figure. And then, I tried to calculate the atomic position relaxation with above each structures using the same approach. The relaxed energy is the pink one in the figure. The energy difference between two relaxations is about 1eV. It is very huge. Q. Is the attached data reasonable results in Wien2k program? cf) I used the same input files for every calculation; k-points=100, RmtKmax=7, Rmt of each atoms, and so on. Thank you for your interest. Myung-Chul. = Myung-Chul Jung Ph. D student Department of Applied Physics Korea University, Sejong campus 2511 Sejong-ro, Sejong 30019, Republic of Korea = relaxation.pdf Description: Adobe PDF document ___ 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
