Re: [Wien] X-FORCE for atom 1 is not zero as required by symmetry
Dear Peter, with your recipe the problem is indeed fixed. It turns out after all that my in2 was wrong as a result of producing and running a series of struct files with varying degree of BiO6-octahedra tilting. I performed initialization for a structure with no tilting and then ran scf for a sequence of structures with increasing tilting without reinitializing (with same in2). Now I see that initialization gives different in2 in the case of tilting and no tilting, probably because of the lower symmetry in the former case, even though nominally the space group of the unit cell stays the same. I've got the original structure from a colleague and so do not know about the origin of the rot matrices. Thank you for your help and time. Best, Kateryna 1) I am using version 13.1. Still, min_lapw has changed the space group number from 14 to 4, which I only noticed after Gerhard had pointed this out. The regular scf cycle was done with the correct space group in .struct and produced X-FORCE for atom 1 is not zero as required by symmetry. The spacegroup-label in the struct file is NOT used at all, except in the structgenerator of w2web. In other words, you can put there anything and as long as you do not load such a struct file into structgen@w2web and press SAVE/ACCEPT CHANGES, there is no effect- Nevertheless, I'll modify the structgenerator, such that it writes a blank in between #of atoms and SG number, as this is very confusing. 3) If possible, I'd like to keep this space group or, at least, the unit cell dimensions for further analysis. So, can I conclude that it is not possible to optimize the position of the first atom using this space group/unit cell dimensions because of not accepting the space group suggested by sgroup? Perhaps, I should try reducing the symmetry to P1... It should be possible. I did not check it very carefully, but to my understanding you do NOT need to follow the suggestion of sgroup and can keep the unit cell as desired. (I still do not know who wrote these local rotation matrices into case.struct ???) Please transfer the struct file to a new directory. Put the number of symmetry operations to ZERO in case.struct (use an editor, not structgen to avoid any problems with the SG-label). Then reinitialize again and run mini again. -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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] X-FORCE for atom 1 is not zero as required by symmetry
You did not use the default initialization in wien2k, but probably a funny mixture of hand-made inputs, which are probably not consistent. i) sgroup would suggest a different cell with a large monoclinic angle. However, it seems as it is possible to neglect this suggestion. ii) symmetry produces a struct file WITHOUT your local rotation matrices. Where did you get those ? But again, since symmetry is so low, you can select any rot.loc. and this should not be the problem. But symmetry also produces case.in2 and clearly the first atom HAS forces. (LM list with l=1). So most likely case.in2 is wrong. Please, put the number of symmetry operations to ZERO in case.struct and make a valid initialization in a new directory. Am 23.04.2014 01:43, schrieb foyevts...@th.physik.uni-frankfurt.de: Hi, I want to calculate forces and eventually optimize internal parameters for SrBiO3 with a unit cell of the 4_P21/n space group. Below I copy the struct file: str P6 4_P21/n RELA 11.160207 11.599001 16.096181 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0.2500 MULT= 4 ISPLIT= 2 -1: X=0. Y=0. Z=0.7500 -1: X=0.5000 Y=0.5000 Z=0.2500 -1: X=0.5000 Y=0.5000 Z=0.7500 Sr NPT= 781 R0=0.1000 RMT=2.3500 Z: 38.0 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0. Z=0. MULT= 2 ISPLIT= 8 -2: X=0. Y=0.5000 Z=0.5000 Bi NPT= 781 R0=0.0500 RMT=2.0500 Z: 83.0 0.7071068 0.7071068 0.000 -0.7071068 0.7071068 0.000 0.000 0.000 1.000 ATOM -3: X=0.5000 Y=0. Z=0.5000 MULT= 2 ISPLIT= 8 -3: X=0. Y=0.5000 Z=0. Bi NPT= 781 R0=0.0500 RMT=2.0500 Z: 83.0 0.7071068 0.7071068 0.000 -0.7071068 0.7071068 0.000 0.000 0.000 1.000 ATOM -4: X=0.09988080 Y=0.48071300 Z=0.23264600 MULT= 4 ISPLIT= 8 -4: X=0.90011920 Y=0.51928700 Z=0.76735400 -4: X=0.40011920 Y=0.98071300 Z=0.26735400 -4: X=0.59988080 Y=0.01928700 Z=0.73264600 O NPT= 781 R0=0.0001 RMT=1.7000 Z: 8.0 0.7071068 0.7071068 0.000 -0.7071068 0.7071068 0.000 0.000 0.000 1.000 ATOM -5: X=0.71614580 Y=0.31476100 Z=0.05060980 MULT= 4 ISPLIT= 8 -5: X=0.28385420 Y=0.68523900 Z=0.94939020 -5: X=0.78385420 Y=0.81476100 Z=0.44939020 -5: X=0.21614580 Y=0.18523900 Z=0.55060980 O NPT= 781 R0=0.0001 RMT=1.7000 Z: 8.0 0.000-0.7071068 0.7071068 0.000 0.7071068 0.7071068 -1.000 0.000 0.000 ATOM -6: X=0.18004640 Y=0.21865880 Z=0.95072900 MULT= 4 ISPLIT= 8 -6: X=0.81995360 Y=0.78134120 Z=0.04927100 -6: X=0.31995360 Y=0.71865880 Z=0.54927100 -6: X=0.68004640 Y=0.28134120 Z=0.45072900 O NPT= 781 R0=0.0001 RMT=1.7000 Z: 8.0 0.000 0.7071068-0.7071068 0.000 0.7071068 0.7071068 1.000 0.000 0.000 4 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 1 0 0 0. 0 1 0 0. 0 0 1 0. 2 -1 0 0 0.5000 0 1 0 0.5000 0 0-1 0.5000 3 1 0 0 0.5000 0-1 0 0.5000 0 0 1 0.5000 4 After 'run_lapw -f 1' I get the following information in the .scf: :WARN : X-FORCE for atom 1 is not zero as required by symmetry: 28.2338 :WARN : Y-FORCE for atom 1 is not zero as required by symmetry: -113.3722 :WARN : Z-FORCE for atom 1 is not zero as required by symmetry: 11.9520 :WARN : X-FORCE for atom 4 is not zero as required by symmetry: -35.0616 :WARN : Y-FORCE for atom 4 is not zero as required by symmetry: -7.5757 :WARN : X-FORCE for atom 5 is not zero as required by symmetry: 30.2203 :WARN : Y-FORCE for atom 5 is not zero as required by symmetry: -25.6543 :WARN : X-FORCE for atom 6 is not zero as required by symmetry: 30.6085 :WARN : Y-FORCE for atom 6 is not zero as required by symmetry: 34.8658 :ENE : *WARNING** TOTAL ENERGY IN Ry = -199762.69661481 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 117.444686 0.00 0.00 0.00 total forces :FOR002:
Re: [Wien] X-FORCE for atom 1 is not zero as required by symmetry
Possible reasons: bug in some older version and/or a mistake made in one of the input files caused by a handbook not read error. Note: only the Bi atoms (atoms 2 and 3, but not 1, 4, 5, 6) are in positions without free parameters where the forces have to be zero by symmetry. Seems that in your calculation the struct file is completely wrong interpreted somewhere. I used the structure file with Wien2k Version 11.1 and 13.1 and min_lapw as well as MSR1a (13.1 only) no problems or warnings appeared. However, the struct file seems to be created by a min_lapw version older then 13.1 (see remark on 11.1 below) in line 2 of your struct the space group is 4_P21/n and has the wrong space group number it should be 14 ! (bug in older versions up to ??) I used batch initialisation (energy separation -8.5 and rkmax = 5.0, kpoints 10, the latter 2 just to be fast) and ignored the warning that the space group may be P21/c instead of P21/n (Note: if accepting the change of sgroup it was also running without problems in 13.1 with MSR1a). I also guess it might be better to use smaller spheres (use the struct generator to do that) Remark on changes made by some subroutines in the first 3 lines of the structure files The original header is (first 3 lines of case.struct) Title P LATTICE,NONEQUIV.ATOMS: 614_P21/n MODE OF CALC=RELA unit=ang in 11.1 min_lapw changes the 2nd lin to P6 4_P21/n that is interpreted by the structure generator as P LATTICE,NONEQUIV.ATOMS: 64_P21 what is a different space group in 13.1 min_lapw changes the first 4 lines to Title P614_P21/n RELA 11.160207 11.599001 16.096181 90.00 90.00 90.00 and MSR1a the second line to P6 14 P21/n interesting to note in case.struct_sgroup there is a space between the number of atoms and the number of the space group P LATTICE,NONEQUIV.ATOMS: 6 14 P21/n this line is read correctly by the structure generator would be favourable if it was always like that, because two atoms in spgr twentyfive result in 225 and similar, this confuses always when having a quick look. I also wonder wether 2220 may be interpreted as 2 atoms in I-43d or as 22 atoms in C2221 (I did not check it) ? Actually I do not really know why any sub-programm with exception of sgroup (only needs a change of the 2nd line of the first 3 but why does it change unit=ang to unit=bohr, this is not a symmetry operation ;-) should change the header of the struct files ? Seems to be historically based. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;foyevts...@th.physik.uni-frankfurt.de [foyevts...@th.physik.uni-frankfurt.de] Gesendet: Mittwoch, 23. April 2014 01:43 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] X-FORCE for atom 1 is not zero as required by symmetry Hi, I want to calculate forces and eventually optimize internal parameters for SrBiO3 with a unit cell of the 4_P21/n space group. Below I copy the struct file: str P6 4_P21/n RELA 11.160207 11.599001 16.096181 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0.2500 MULT= 4 ISPLIT= 2 -1: X=0. Y=0. Z=0.7500 -1: X=0.5000 Y=0.5000 Z=0.2500 -1: X=0.5000 Y=0.5000 Z=0.7500 Sr NPT= 781 R0=0.1000 RMT=2.3500 Z: 38.0 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0. Z=0. MULT= 2 ISPLIT= 8 -2: X=0. Y=0.5000 Z=0.5000 Bi NPT= 781 R0=0.0500 RMT=2.0500 Z: 83.0 0.7071068 0.7071068 0.000 -0.7071068 0.7071068 0.000 0.000 0.000 1.000 ATOM -3: X=0.5000 Y=0. Z=0.5000 MULT= 2 ISPLIT= 8 -3: X=0. Y=0.5000 Z=0. Bi NPT= 781 R0=0.0500 RMT=2.0500 Z: 83.0 0.7071068 0.7071068 0.000 -0.7071068 0.7071068 0.000
Re: [Wien] X-FORCE for atom 1 is not zero as required by symmetry
but still the line P6 4_P21/n is wrong either 14_P21/n (sgroup - 14 P21/c) or 4_P21, these two things are not the same ! Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Peter Blaha [pbl...@theochem.tuwien.ac.at] Gesendet: Mittwoch, 23. April 2014 08:03 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] X-FORCE for atom 1 is not zero as required by symmetry You did not use the default initialization in wien2k, but probably a funny mixture of hand-made inputs, which are probably not consistent. i) sgroup would suggest a different cell with a large monoclinic angle. However, it seems as it is possible to neglect this suggestion. ii) symmetry produces a struct file WITHOUT your local rotation matrices. Where did you get those ? But again, since symmetry is so low, you can select any rot.loc. and this should not be the problem. But symmetry also produces case.in2 and clearly the first atom HAS forces. (LM list with l=1). So most likely case.in2 is wrong. Please, put the number of symmetry operations to ZERO in case.struct and make a valid initialization in a new directory. Am 23.04.2014 01:43, schrieb foyevts...@th.physik.uni-frankfurt.de: Hi, I want to calculate forces and eventually optimize internal parameters for SrBiO3 with a unit cell of the 4_P21/n space group. Below I copy the struct file: str P6 4_P21/n RELA 11.160207 11.599001 16.096181 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0.2500 MULT= 4 ISPLIT= 2 -1: X=0. Y=0. Z=0.7500 -1: X=0.5000 Y=0.5000 Z=0.2500 -1: X=0.5000 Y=0.5000 Z=0.7500 Sr NPT= 781 R0=0.1000 RMT=2.3500 Z: 38.0 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0. Z=0. MULT= 2 ISPLIT= 8 -2: X=0. Y=0.5000 Z=0.5000 Bi NPT= 781 R0=0.0500 RMT=2.0500 Z: 83.0 0.7071068 0.7071068 0.000 -0.7071068 0.7071068 0.000 0.000 0.000 1.000 ATOM -3: X=0.5000 Y=0. Z=0.5000 MULT= 2 ISPLIT= 8 -3: X=0. Y=0.5000 Z=0. Bi NPT= 781 R0=0.0500 RMT=2.0500 Z: 83.0 0.7071068 0.7071068 0.000 -0.7071068 0.7071068 0.000 0.000 0.000 1.000 ATOM -4: X=0.09988080 Y=0.48071300 Z=0.23264600 MULT= 4 ISPLIT= 8 -4: X=0.90011920 Y=0.51928700 Z=0.76735400 -4: X=0.40011920 Y=0.98071300 Z=0.26735400 -4: X=0.59988080 Y=0.01928700 Z=0.73264600 O NPT= 781 R0=0.0001 RMT=1.7000 Z: 8.0 0.7071068 0.7071068 0.000 -0.7071068 0.7071068 0.000 0.000 0.000 1.000 ATOM -5: X=0.71614580 Y=0.31476100 Z=0.05060980 MULT= 4 ISPLIT= 8 -5: X=0.28385420 Y=0.68523900 Z=0.94939020 -5: X=0.78385420 Y=0.81476100 Z=0.44939020 -5: X=0.21614580 Y=0.18523900 Z=0.55060980 O NPT= 781 R0=0.0001 RMT=1.7000 Z: 8.0 0.000-0.7071068 0.7071068 0.000 0.7071068 0.7071068 -1.000 0.000 0.000 ATOM -6: X=0.18004640 Y=0.21865880 Z=0.95072900 MULT= 4 ISPLIT= 8 -6: X=0.81995360 Y=0.78134120 Z=0.04927100 -6: X=0.31995360 Y=0.71865880 Z=0.54927100 -6: X=0.68004640 Y=0.28134120 Z=0.45072900 O NPT= 781 R0=0.0001 RMT=1.7000 Z: 8.0 0.000 0.7071068-0.7071068 0.000 0.7071068 0.7071068 1.000 0.000 0.000 4 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 1 0 0 0. 0 1 0 0. 0 0 1 0. 2 -1 0 0 0.5000 0 1 0 0.5000 0 0-1 0.5000 3 1 0 0 0.5000 0-1 0 0.5000 0 0 1 0.5000 4 After 'run_lapw -f 1' I get the following information in the .scf: :WARN : X-FORCE for atom 1 is not zero
Re: [Wien] X-FORCE for atom 1 is not zero as required by symmetry
Dear Laurence, Peter and Gerhard, thanks for your comments. Some answers: 1) I am using version 13.1. Still, min_lapw has changed the space group number from 14 to 4, which I only noticed after Gerhard had pointed this out. The regular scf cycle was done with the correct space group in .struct and produced X-FORCE for atom 1 is not zero as required by symmetry. 2) I've never touched .in2. 3) If possible, I'd like to keep this space group or, at least, the unit cell dimensions for further analysis. So, can I conclude that it is not possible to optimize the position of the first atom using this space group/unit cell dimensions because of not accepting the space group suggested by sgroup? Perhaps, I should try reducing the symmetry to P1... Bests, Kateryna Possible reasons: bug in some older version and/or a mistake made in one of the input files caused by a handbook not read error. Note: only the Bi atoms (atoms 2 and 3, but not 1, 4, 5, 6) are in positions without free parameters where the forces have to be zero by symmetry. Seems that in your calculation the struct file is completely wrong interpreted somewhere. I used the structure file with Wien2k Version 11.1 and 13.1 and min_lapw as well as MSR1a (13.1 only) no problems or warnings appeared. However, the struct file seems to be created by a min_lapw version older then 13.1 (see remark on 11.1 below) in line 2 of your struct the space group is 4_P21/n and has the wrong space group number it should be 14 ! (bug in older versions up to ??) I used batch initialisation (energy separation -8.5 and rkmax = 5.0, kpoints 10, the latter 2 just to be fast) and ignored the warning that the space group may be P21/c instead of P21/n (Note: if accepting the change of sgroup it was also running without problems in 13.1 with MSR1a). I also guess it might be better to use smaller spheres (use the struct generator to do that) Remark on changes made by some subroutines in the first 3 lines of the structure files The original header is (first 3 lines of case.struct) Title P LATTICE,NONEQUIV.ATOMS: 614_P21/n MODE OF CALC=RELA unit=ang in 11.1 min_lapw changes the 2nd lin to P6 4_P21/n that is interpreted by the structure generator as P LATTICE,NONEQUIV.ATOMS: 64_P21 what is a different space group in 13.1 min_lapw changes the first 4 lines to Title P614_P21/n RELA 11.160207 11.599001 16.096181 90.00 90.00 90.00 and MSR1a the second line to P6 14 P21/n interesting to note in case.struct_sgroup there is a space between the number of atoms and the number of the space group P LATTICE,NONEQUIV.ATOMS: 6 14 P21/n this line is read correctly by the structure generator would be favourable if it was always like that, because two atoms in spgr twentyfive result in 225 and similar, this confuses always when having a quick look. I also wonder wether 2220 may be interpreted as 2 atoms in I-43d or as 22 atoms in C2221 (I did not check it) ? Actually I do not really know why any sub-programm with exception of sgroup (only needs a change of the 2nd line of the first 3 but why does it change unit=ang to unit=bohr, this is not a symmetry operation ;-) should change the header of the struct files ? Seems to be historically based. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von foyevts...@th.physik.uni-frankfurt.de [foyevts...@th.physik.uni-frankfurt.de] Gesendet: Mittwoch, 23. April 2014 01:43 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] X-FORCE for atom 1 is not zero as required by symmetry Hi, I want to calculate forces and eventually optimize internal parameters for SrBiO3 with a unit cell of the 4_P21/n space group. Below I copy the struct file: str P6 4_P21/n RELA 11.160207 11.599001 16.096181 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0.2500 MULT= 4 ISPLIT= 2 -1: X=0. Y=0. Z=0.7500 -1: X=0.5000 Y=0.5000 Z=0.2500 -1: X=0.5000 Y=0.5000 Z=0.7500 Sr NPT= 781 R0=0.1000 RMT=2.3500 Z: 38.0 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0. Z=0. MULT= 2 ISPLIT= 8 -2: X=0. Y=0.5000
Re: [Wien] X-FORCE for atom 1 is not zero as required by symmetry
1) I am using version 13.1. Still, min_lapw has changed the space group number from 14 to 4, which I only noticed after Gerhard had pointed this out. The regular scf cycle was done with the correct space group in .struct and produced X-FORCE for atom 1 is not zero as required by symmetry. The spacegroup-label in the struct file is NOT used at all, except in the structgenerator of w2web. In other words, you can put there anything and as long as you do not load such a struct file into structgen@w2web and press SAVE/ACCEPT CHANGES, there is no effect- Nevertheless, I'll modify the structgenerator, such that it writes a blank in between #of atoms and SG number, as this is very confusing. 3) If possible, I'd like to keep this space group or, at least, the unit cell dimensions for further analysis. So, can I conclude that it is not possible to optimize the position of the first atom using this space group/unit cell dimensions because of not accepting the space group suggested by sgroup? Perhaps, I should try reducing the symmetry to P1... It should be possible. I did not check it very carefully, but to my understanding you do NOT need to follow the suggestion of sgroup and can keep the unit cell as desired. (I still do not know who wrote these local rotation matrices into case.struct ???) Please transfer the struct file to a new directory. Put the number of symmetry operations to ZERO in case.struct (use an editor, not structgen to avoid any problems with the SG-label). Then reinitialize again and run mini again. -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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] X-FORCE for atom 1 is not zero as required by symmetry
Hi, I want to calculate forces and eventually optimize internal parameters for SrBiO3 with a unit cell of the 4_P21/n space group. Below I copy the struct file: str P6 4_P21/n RELA 11.160207 11.599001 16.096181 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0.2500 MULT= 4 ISPLIT= 2 -1: X=0. Y=0. Z=0.7500 -1: X=0.5000 Y=0.5000 Z=0.2500 -1: X=0.5000 Y=0.5000 Z=0.7500 Sr NPT= 781 R0=0.1000 RMT=2.3500 Z: 38.0 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0. Z=0. MULT= 2 ISPLIT= 8 -2: X=0. Y=0.5000 Z=0.5000 Bi NPT= 781 R0=0.0500 RMT=2.0500 Z: 83.0 0.7071068 0.7071068 0.000 -0.7071068 0.7071068 0.000 0.000 0.000 1.000 ATOM -3: X=0.5000 Y=0. Z=0.5000 MULT= 2 ISPLIT= 8 -3: X=0. Y=0.5000 Z=0. Bi NPT= 781 R0=0.0500 RMT=2.0500 Z: 83.0 0.7071068 0.7071068 0.000 -0.7071068 0.7071068 0.000 0.000 0.000 1.000 ATOM -4: X=0.09988080 Y=0.48071300 Z=0.23264600 MULT= 4 ISPLIT= 8 -4: X=0.90011920 Y=0.51928700 Z=0.76735400 -4: X=0.40011920 Y=0.98071300 Z=0.26735400 -4: X=0.59988080 Y=0.01928700 Z=0.73264600 O NPT= 781 R0=0.0001 RMT=1.7000 Z: 8.0 0.7071068 0.7071068 0.000 -0.7071068 0.7071068 0.000 0.000 0.000 1.000 ATOM -5: X=0.71614580 Y=0.31476100 Z=0.05060980 MULT= 4 ISPLIT= 8 -5: X=0.28385420 Y=0.68523900 Z=0.94939020 -5: X=0.78385420 Y=0.81476100 Z=0.44939020 -5: X=0.21614580 Y=0.18523900 Z=0.55060980 O NPT= 781 R0=0.0001 RMT=1.7000 Z: 8.0 0.000-0.7071068 0.7071068 0.000 0.7071068 0.7071068 -1.000 0.000 0.000 ATOM -6: X=0.18004640 Y=0.21865880 Z=0.95072900 MULT= 4 ISPLIT= 8 -6: X=0.81995360 Y=0.78134120 Z=0.04927100 -6: X=0.31995360 Y=0.71865880 Z=0.54927100 -6: X=0.68004640 Y=0.28134120 Z=0.45072900 O NPT= 781 R0=0.0001 RMT=1.7000 Z: 8.0 0.000 0.7071068-0.7071068 0.000 0.7071068 0.7071068 1.000 0.000 0.000 4 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 1 0 0 0. 0 1 0 0. 0 0 1 0. 2 -1 0 0 0.5000 0 1 0 0.5000 0 0-1 0.5000 3 1 0 0 0.5000 0-1 0 0.5000 0 0 1 0.5000 4 After 'run_lapw -f 1' I get the following information in the .scf: :WARN : X-FORCE for atom 1 is not zero as required by symmetry: 28.2338 :WARN : Y-FORCE for atom 1 is not zero as required by symmetry: -113.3722 :WARN : Z-FORCE for atom 1 is not zero as required by symmetry: 11.9520 :WARN : X-FORCE for atom 4 is not zero as required by symmetry: -35.0616 :WARN : Y-FORCE for atom 4 is not zero as required by symmetry: -7.5757 :WARN : X-FORCE for atom 5 is not zero as required by symmetry: 30.2203 :WARN : Y-FORCE for atom 5 is not zero as required by symmetry: -25.6543 :WARN : X-FORCE for atom 6 is not zero as required by symmetry: 30.6085 :WARN : Y-FORCE for atom 6 is not zero as required by symmetry: 34.8658 :ENE : *WARNING** TOTAL ENERGY IN Ry = -199762.69661481 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 117.444686 0.00 0.00 0.00 total forces :FOR002: 2.ATOM 0.00 0.00 0.00 0.00 total forces :FOR003: 3.ATOM 0.00 0.00 0.00 0.00 total forces :FOR004: 4.ATOM 54.932586 0.00 0.00 41.603856 total forces :FOR005: 5.ATOM 58.546663 0.00 0.00 -43.084779 total forces :FOR006: 6.ATOM 61.573155 0.00 0.00 -40.481491 total forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.00 0.00 0.00 total forces :FCA002: 2.ATOM 0.00 0.00 0.00 total forces :FCA003: 3.ATOM 0.00 0.00 0.00 total forces :FCA004: 4.ATOM 0.00 0.00 41.603856 total
Re: [Wien] X-FORCE for atom 1 is not zero as required by symmetry
Many things: 1. It appears that you did not adopt Wien2k's recommendation about reducing to the primitive cell -- why not? 2. Your RMT's look strange. You probably need to reduce the O a bit and increase the Bi. 3. Did you use the default case.in2? In a quick check this seems to have forces for the first atom. 4. Are you using a new or old version? On Tue, Apr 22, 2014 at 6:43 PM, foyevts...@th.physik.uni-frankfurt.de foyevts...@th.physik.uni-frankfurt.de wrote: Hi, I want to calculate forces and eventually optimize internal parameters for SrBiO3 with a unit cell of the 4_P21/n space group. Below I copy the struct file: str P6 4_P21/n RELA 11.160207 11.599001 16.096181 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0.2500 MULT= 4 ISPLIT= 2 -1: X=0. Y=0. Z=0.7500 -1: X=0.5000 Y=0.5000 Z=0.2500 -1: X=0.5000 Y=0.5000 Z=0.7500 Sr NPT= 781 R0=0.1000 RMT=2.3500 Z: 38.0 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0. Z=0. MULT= 2 ISPLIT= 8 -2: X=0. Y=0.5000 Z=0.5000 Bi NPT= 781 R0=0.0500 RMT=2.0500 Z: 83.0 0.7071068 0.7071068 0.000 -0.7071068 0.7071068 0.000 0.000 0.000 1.000 ATOM -3: X=0.5000 Y=0. Z=0.5000 MULT= 2 ISPLIT= 8 -3: X=0. Y=0.5000 Z=0. Bi NPT= 781 R0=0.0500 RMT=2.0500 Z: 83.0 0.7071068 0.7071068 0.000 -0.7071068 0.7071068 0.000 0.000 0.000 1.000 ATOM -4: X=0.09988080 Y=0.48071300 Z=0.23264600 MULT= 4 ISPLIT= 8 -4: X=0.90011920 Y=0.51928700 Z=0.76735400 -4: X=0.40011920 Y=0.98071300 Z=0.26735400 -4: X=0.59988080 Y=0.01928700 Z=0.73264600 O NPT= 781 R0=0.0001 RMT=1.7000 Z: 8.0 0.7071068 0.7071068 0.000 -0.7071068 0.7071068 0.000 0.000 0.000 1.000 ATOM -5: X=0.71614580 Y=0.31476100 Z=0.05060980 MULT= 4 ISPLIT= 8 -5: X=0.28385420 Y=0.68523900 Z=0.94939020 -5: X=0.78385420 Y=0.81476100 Z=0.44939020 -5: X=0.21614580 Y=0.18523900 Z=0.55060980 O NPT= 781 R0=0.0001 RMT=1.7000 Z: 8.0 0.000-0.7071068 0.7071068 0.000 0.7071068 0.7071068 -1.000 0.000 0.000 ATOM -6: X=0.18004640 Y=0.21865880 Z=0.95072900 MULT= 4 ISPLIT= 8 -6: X=0.81995360 Y=0.78134120 Z=0.04927100 -6: X=0.31995360 Y=0.71865880 Z=0.54927100 -6: X=0.68004640 Y=0.28134120 Z=0.45072900 O NPT= 781 R0=0.0001 RMT=1.7000 Z: 8.0 0.000 0.7071068-0.7071068 0.000 0.7071068 0.7071068 1.000 0.000 0.000 4 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 1 0 0 0. 0 1 0 0. 0 0 1 0. 2 -1 0 0 0.5000 0 1 0 0.5000 0 0-1 0.5000 3 1 0 0 0.5000 0-1 0 0.5000 0 0 1 0.5000 4 After 'run_lapw -f 1' I get the following information in the .scf: :WARN : X-FORCE for atom 1 is not zero as required by symmetry: 28.2338 :WARN : Y-FORCE for atom 1 is not zero as required by symmetry: -113.3722 :WARN : Z-FORCE for atom 1 is not zero as required by symmetry: 11.9520 :WARN : X-FORCE for atom 4 is not zero as required by symmetry: -35.0616 :WARN : Y-FORCE for atom 4 is not zero as required by symmetry: -7.5757 :WARN : X-FORCE for atom 5 is not zero as required by symmetry: 30.2203 :WARN : Y-FORCE for atom 5 is not zero as required by symmetry: -25.6543 :WARN : X-FORCE for atom 6 is not zero as required by symmetry: 30.6085 :WARN : Y-FORCE for atom 6 is not zero as required by symmetry: 34.8658 :ENE : *WARNING** TOTAL ENERGY IN Ry = -199762.69661481 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 117.444686 0.00 0.00 0.00 total forces :FOR002: 2.ATOM 0.00 0.00 0.00 0.00 total forces :FOR003: 3.ATOM 0.00 0.00 0.00 0.00 total forces :FOR004: 4.ATOM 54.932586 0.00 0.00 41.603856 total forces :FOR005: 5.ATOM 58.546663 0.00 0.00
