Dear Vivek, cell_dofree='ibrav' only works if you specified a value of ibrav>0 to begin with. If you don't know it, you can try to find it reading the description in INPUT_PW.html or with the scan_ibrav.x tool:
$ ~/espresso.BASE/PW/tools/scan_ibrav.x Enter the unit of measur (angstrom, bohr) or alat in bohr units, or alat in Ang strom units, followed by ' A' 19.820415 alat (bohr) 19.820415 Enter the cell basis vectors (one per line) 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.4999999999 0.0000000000 0.0000000000 0.0000000000 1.0845493931 Requested axes in Bohr units: at1 19.820415 0.000000 0.000000 at2 0.000000 9.910207 0.000000 at3 0.000000 0.000000 21.496219 Scanning ibrav 1 The best cell with this ibrav is not good enough (chisq=0.8E+02) Scanning ibrav 2 The best cell with this ibrav is not good enough (chisq=0.1E+04) Scanning ibrav 3 The best cell with this ibrav is not good enough (chisq=0.1E+03) Scanning ibrav -3 The best cell with this ibrav is not good enough (chisq=0.1E+04) Scanning ibrav 4 The best cell with this ibrav is not good enough (chisq=0.8E+02) Scanning ibrav 5 The best cell with this ibrav is not good enough (chisq=0.8E+02) Scanning ibrav -5 The best cell with this ibrav is not good enough (chisq=0.1E+04) Scanning ibrav 6 The best cell with this ibrav is not good enough (chisq=0.5E+02) Scanning ibrav 7 The best cell with this ibrav is not good enough (chisq=0.1E+04) Scanning ibrav 8 Minimization succeeded (chisq= 0. ) 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 ... Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ (https://link.getmailspring.com/link/78f32a0f-3925-4a88-b3c2-dce9b9225...@getmailspring.com/0?redirect=http%3A%2F%2Fwww.impmc.upmc.fr%2F~paulatto%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) - https://anharmonic.github.io/ (https://link.getmailspring.com/link/78f32a0f-3925-4a88-b3c2-dce9b9225...@getmailspring.com/1?redirect=https%3A%2F%2Fanharmonic.github.io%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05 On Feb 1 2022, at 1:52 pm, Vivek Christhunathan <vivek...@gmail.com> 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: file > backports-6.4.1.diff > <https://github.com/QEF/q-e/releases/download/qe-6.4.1/backports-6.4.1.diff > (https://link.getmailspring.com/link/78f32a0f-3925-4a88-b3c2-dce9b9225...@getmailspring.com/2?redirect=https%3A%2F%2Fgithub.com%2FQEF%2Fq-e%2Freleases%2Fdownload%2Fqe-6.4.1%2Fbackports-6.4.1.diff&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)> > in https://github.com/QEF/q-e/releases > (https://link.getmailspring.com/link/78f32a0f-3925-4a88-b3c2-dce9b9225...@getmailspring.com/3?redirect=https%3A%2F%2Fgithub.com%2FQEF%2Fq-e%2Freleases&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) > 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: v.christhunath...@nuigalway.ie > (https://link.getmailspring.com/link/78f32a0f-3925-4a88-b3c2-dce9b9225...@getmailspring.com/4?redirect=mailto%3Av.christhunathan1%40nuigalway.ie&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) > Phone: +353 899811181, +91 9600752742 > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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