Hi Lorenzo, Thank you very much for your response.
Sorry for the earlier message. I did not get notified on this. >$ ~/espresso.BASE/PW/tools/scan_ibrav.x Yes, I will get used to it on this. As per your suggestion, I will use the following values for my calculation and let you know the results. ibrav = 8 celldm( 1) = 19.820415000 celldm( 2) = 0.500000000 celldm( 3) = 1.084549393 at1 19.820415 0.000000 0.000000 at2 0.000000 9.910207 0.000000 at3 0.000000 0.000000 21.496219 Thanks a million. Kind Regards, Vivek C __________________________________ Vivek Christhunathan PhD researcher Mechanical Engineering College of Engineering and Informatics Room 2053 Alice Perry Engineering Building National University of Ireland Galway Ireland E-mail: [email protected] Phone: +353 899811181, +91 9600752742 On Thu, Feb 3, 2022 at 2:05 PM Vivek Christhunathan <[email protected]> wrote: > Hello Everyone, > > I could not solve this issue even after trying with v6.8 (the older > version was v6.4.1). Still, the CaWO4 (2x1x1 supercell) changes its > symmetry from Tetragonal to Orthorhombic while doing structural > relaxation. Even I tried with multiple different input parameters. > > Can I get any suggestions regarding this, please? > > Kind Regards, > > Vivek C > > > __________________________________ > > Vivek Christhunathan > > PhD researcher > > Mechanical Engineering > > College of Engineering and Informatics > > Room 2053 > > Alice Perry Engineering Building > > National University of Ireland Galway > > Ireland > E-mail: [email protected] > Phone: +353 899811181, +91 9600752742 > > > > On Tue, Feb 1, 2022 at 12:52 PM Vivek Christhunathan <[email protected]> > wrote: > >> Hello Everyone, >> >> I'm bringing attention to a topic that has previously been discussed in >> this forum. I too faced the same type of problem when I try to do >> structural relaxation for CaWO4 (2x1x1 supercell), that its crystal >> structure changed from Tetragonal to Orthorhombic. I tried all the >> following forum's suggestions to get rid of this problem. >> >> As per their suggestion, I tried using the following tags in my input >> file, >> >> >> >> >> *>ion_dynamics = 'damp'>and>cell_dynamics = "damp-pr">which should >> respect the constraint.* >> >> And also I tried using *cell_dofree=‘ibrav'*. but still lattice >> parameter values a and b are not the same. Still, its structure changes >> from Tetragonal to Orthorhombic. >> >> >> >> >> >> *>You can open Modules/cell_base.f90 and at line 84 change>LOGICAL :: >> enforce_ibrav = .FALSE.! True if ibrav ...>to>LOGICAL :: enforce_ibrav = >> .TRUE.! True if ibrav ...>(do not forget to recompile pw.x) to use >> cell_dofree="ibrav" together with any >other cell_dofree* >> >> Since I'm utilizing the Government's supercomputer cluster, I'm not sure >> how I'd make these adjustments to the QE code. Can I get your suggestion >> regarding this? >> >> >> >> *>Should be present in the available patches for v.6.4.1: >> filebackports-6.4.1.diff* >> >> <https://github.com/QEF/q-e/releases/download/qe-6.4.1/backports-6.4.1.diff> >> in https://github.com/QEF/q-e/releases >> >> >> Could you please advise me on how to proceed with this link? >> >> I have included calculations input and output for your perusal. >> >> If you could share your thoughts on this issue, that would be quite >> helpful. >> >> *Input:* >> >> &control >> calculation = 'vc-relax' >> restart_mode = 'restart' >> prefix = 'CaWO4' >> tstress = .true. >> tprnfor = .true. >> pseudo_dir = './' >> outdir = './outCaWO4' >> wf_collect=.true. >> forc_conv_thr = 1d-4 >> etot_conv_thr = 1D-4 >> !disk_io = 'medium' >> max_seconds = 7200, >> / >> >> &system >> ibrav = 0 >> *celldm(1) = 19.820415* >> nat = 48 >> ntyp = 3 >> ecutwfc = 65.0 >> ecutrho = 780.0 >> occupations= 'smearing' >> smearing= 'gaussian' >> degauss= 0.02 >> / >> >> &electrons >> mixing_beta = 0.2, >> conv_thr = 1.0d-6, >> electron_maxstep = 50000, >> / >> >> &IONS >> *ion_dynamics = 'damp'* >> >> / >> >> &cell >> cell_factor = 3.0d0 >> *cell_dynamics = 'damp-pr'* >> !cell_dofree= 'ibrav' >> / >> >> ATOMIC_SPECIES >> Ca 40.08 Ca.pbe-spn-rrkjus_psl.1.0.0.UPF >> W 183.84 W.pbe-spn-rrkjus_psl.1.0.0.UPF >> O 16.00 O.pbe-n-rrkjus_psl.1.0.0.UPF >> >> *CELL_PARAMETERS (alat)* >> * 1.0000000000 0.0000000000 0.0000000000* >> * 0.0000000000 0.4999999999 0.0000000000* >> * 0.0000000000 0.0000000000 1.0845493931* >> >> ATOMIC_POSITIONS (crystal) >> Ca 0.000000000 0.250000000 0.625000000 >> Ca 0.500000000 0.250000000 0.625000000 >> Ca 0.000000000 0.750000000 0.375000000 >> Ca 0.500000000 0.750000000 0.375000000 >> Ca 0.250000000 0.750000000 0.125000000 >> Ca 0.750000000 0.750000000 0.125000000 >> Ca 0.250000000 0.250000000 0.875000000 >> Ca 0.750000000 0.250000000 0.875000000 >> W 0.000000000 0.250000000 0.125000000 >> W 0.500000000 0.250000000 0.125000000 >> W 0.000000000 0.750000000 0.875000000 >> W 0.500000000 0.750000000 0.875000000 >> W 0.250000000 0.750000000 0.625000000 >> W 0.750000000 0.750000000 0.625000000 >> W 0.250000000 0.250000000 0.375000000 >> W 0.750000000 0.250000000 0.375000000 >> O 0.074850000 0.009300000 0.209700003 >> O 0.574850023 0.009300000 0.209700003 >> O 0.425150007 0.990700006 0.790300012 >> O 0.925150037 0.990700006 0.790300012 >> O 0.175150007 0.990700006 0.709699988 >> O 0.675150037 0.990700006 0.709699988 >> O 0.324849993 0.009300000 0.290300012 >> O 0.824849963 0.009300000 0.290300012 >> O 0.370350003 0.399699986 0.459699988 >> O 0.870350003 0.399699986 0.459699988 >> O 0.129649997 0.600300014 0.540300012 >> O 0.629649997 0.600300014 0.540300012 >> O 0.379649997 0.600300014 0.959699988 >> O 0.879649997 0.600300014 0.959699988 >> O 0.120350003 0.399699986 0.040299997 >> O 0.620350003 0.399699986 0.040299997 >> O 0.324849993 0.509299994 0.709699988 >> O 0.824849963 0.509299994 0.709699988 >> O 0.175150007 0.490700006 0.290300012 >> O 0.675150037 0.490700006 0.290300012 >> O 0.425150007 0.490700006 0.209700003 >> O 0.925150037 0.490700006 0.209700003 >> O 0.074850000 0.509299994 0.790300012 >> O 0.574850023 0.509299994 0.790300012 >> O 0.120350003 0.899699986 0.959699988 >> O 0.620350003 0.899699986 0.959699988 >> O 0.379649997 0.100299999 0.040299997 >> O 0.879649997 0.100299999 0.040299997 >> O 0.129649997 0.100299999 0.459699988 >> O 0.629649997 0.100299999 0.459699988 >> O 0.370350003 0.899699986 0.540300012 >> O 0.870350003 0.899699986 0.540300012 >> >> K_POINTS AUTOMATIC >> 2 2 2 1 1 1 >> >> *Output (a scf loop from output file):* >> >> atom 48 type 3 force = 0.00003185 -0.00002222 -0.00008890 >> >> Total force = 0.000633 Total SCF correction = 0.000137 >> SCF correction compared to forces is large: reduce conv_thr to get >> better values >> >> >> Computing stress (Cartesian axis) and pressure >> >> >> negative rho (up, down): 1.178E+00 0.000E+00 >> total stress (Ry/bohr**3) (kbar) P= >> 0.04 >> 0.00000050 -0.00000019 -0.00000004 0.07 -0.03 -0.01 >> -0.00000019 0.00000058 -0.00000002 -0.03 0.08 -0.00 >> -0.00000004 -0.00000002 -0.00000017 -0.01 -0.00 -0.02 >> >> >> number of scf cycles = 14 >> number of bfgs steps = 13 >> >> enthalpy old = -2905.7085634122 Ry >> enthalpy new = -2905.7085638929 Ry >> >> CASE: enthalpy_new < enthalpy_old >> >> new trust radius = 0.0005206840 bohr >> WARNING! With ibrav=0, cell_dofree='ibrav' does not have any effect. >> new conv_thr = 0.0000000100 Ry >> >> new unit-cell volume = 4353.65352 a.u.^3 ( 645.14488 Ang^3 ) >> density = 5.92862 g/cm^3 >> >> *CELL_PARAMETERS (alat= 19.82041500)* >> * 1.009431575 0.000035319 0.000001684* >> * 0.000017655 0.504836574 0.000001702* >> * 0.000001845 0.000003719 1.097205402* >> >> ATOMIC_POSITIONS (crystal) >> Ca 0.000001762 0.249997612 0.625000246 >> Ca 0.500002903 0.249995682 0.624999551 >> Ca -0.000001762 0.750002388 0.374999754 >> Ca 0.499997097 0.750004318 0.375000449 >> Ca 0.249995760 0.750002886 0.125000569 >> Ca 0.749997044 0.750001219 0.124998286 >> Ca 0.250002956 0.249998781 0.875001714 >> Ca 0.750004240 0.249997114 0.874999431 >> W -0.000007775 0.250005618 0.125011626 >> W 0.499993856 0.250003532 0.125006749 >> W 0.000007775 0.749994382 0.874988374 >> W 0.500006144 0.749996468 0.874993251 >> W 0.250000614 0.749987294 0.625009963 >> W 0.750012640 0.750006266 0.625006514 >> W 0.249987360 0.249993734 0.374993486 >> W 0.749999386 0.250012706 0.374990037 >> O 0.074741741 0.007038639 0.209937560 >> O 0.574740434 0.007045102 0.209936159 >> O 0.425259596 0.992954904 0.790063856 >> O 0.925258296 0.992961367 0.790062455 >> O 0.175252613 0.992959249 0.709941460 >> O 0.675260736 0.992953207 0.709933905 >> O 0.324739294 0.007046799 0.290066095 >> O 0.824747357 0.007040757 0.290058540 >> O 0.371508681 0.399412719 0.459931561 >> O 0.871509937 0.399409012 0.459929597 >> O 0.128490063 0.600590988 0.540070403 >> O 0.628491319 0.600587281 0.540068439 >> O 0.378491935 0.600589896 0.959931149 >> O 0.878493035 0.600590218 0.959930080 >> O 0.121506965 0.399409782 0.040069905 >> O 0.621508065 0.399410104 0.040068836 >> O 0.324753467 0.507030327 0.709936158 >> O 0.824758249 0.507031484 0.709937563 >> O 0.175241721 0.492968516 0.290062437 >> O 0.675246563 0.492969673 0.290063842 >> O 0.425243174 0.492974405 0.209938014 >> O 0.925241517 0.492963083 0.209937166 >> O 0.074758520 0.507036917 0.790062849 >> O 0.574756856 0.507025595 0.790062001 >> O 0.121518578 0.899409145 0.959930613 >> O 0.621518989 0.899409438 0.959931475 >> O 0.378481011 0.100590547 0.040068510 >> O 0.878481422 0.100590840 0.040069372 >> O 0.128480180 0.100591392 0.459933045 >> O 0.628486141 0.100588990 0.459929416 >> O 0.371513859 0.899410995 0.540070584 >> O 0.871519820 0.899408593 0.540066955 >> >> >> >> Writing output data file CaWO4.save/ >> NEW-OLD atomic charge density approx. for the potential >> >> negative rho (up, down): 1.178E+00 0.000E+00 >> extrapolated charge 384.00680, renormalised to 384.00000 >> >> total cpu time spent up to now is 3371.9 secs >> >> Self-consistent Calculation >> >> iteration # 1 ecut= 65.00 Ry beta= 0.20 >> Davidson diagonalization with overlap >> ethr = 1.00E-06, avg # of iterations = 2.0 >> >> >> Thanks in advance. >> >> Kind Regards, >> >> Vivek C >> >> >> __________________________________ >> >> Vivek Christhunathan >> >> PhD researcher >> >> Mechanical Engineering >> >> College of Engineering and Informatics >> >> Room 2053 >> >> Alice Perry Engineering Building >> >> National University of Ireland Galway >> >> Ireland >> E-mail: [email protected] >> Phone: +353 899811181, +91 9600752742 >> >>
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