Re: [QE-users] why scf calculation give : Error in routine cell_base_init (1): lattice parameter not specified
On Mon, Jul 20, 2020 at 12:25 AM Nicola Marzari wrote: > > > > I think the syntax is not correct - you can only specify (in curly > parentheses} alat/bohr/angstrom for cell paramters, Though the suggested format in the official document is as follows: CELL_PARAMETERS { alat | bohr | angstrom } But based on my tries, any of the following forms, say, taking alat as an example here, will be acceptable/eligible for pw.x: CELL_PARAMETERS {alat} CELL_PARAMETERS (alat) CELL_PARAMETERS alat > but then you need to specify (if you choose {alat}) the actual value of A Or equivalently, write it as celldm(1). See here for more information: https://www.quantum-espresso.org/Doc/INPUT_PW.html#celldm. > in angstrom in > Read carefully the instructions at: > https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1143 > and visualize the structure from your pwscf input here: > https://www.materialscloud.org/work/tools/qeinputgenerator > > nicola > > > On 19/07/2020 18:10, Ismail BENAICHA wrote: > > hello > > I try to to do SCF calculation after VC-relax, but when I copy past > > the final coordinates [CELL_PARAMETERS and ATOMIC_POSITIONS] from the > > output of VC-relax to SCF input file, with ibrav=0. It give this error. > > > > %% > > Error in routine cell_base_init (1): > > lattice parameter not specified > > %% > > stopping ... > > _ > > my input file of SCF > > > > > > calculation = "scf" > > prefix= 'zno3' > > pseudo_dir = "/data/i.benaicha/pseudo" > > outdir = './outdir3' > > / > > > > > > ibrav=0 > > degauss= 1.0e-02 > > ecutrho= 4.19846e+02 > > ecutwfc = 4.66495e+01 > > hubbard_u(1) = 1.0e+01 > > hubbard_u(2) = 7.0e+00 > > hubbard_u(3) = 6.4e+00 > > lda_plus_u = .TRUE. > > nat = 64 > > nosym= .FALSE. > > nspin = 2 > > ntyp = 3 > > occupations = "smearing" > > smearing = "gaussian" > > starting_magnetization(1) = 0.0e+00 > > starting_magnetization(3) = -6.0e-01 > > / > > > > > > conv_thr = 1.0e-06 > > electron_maxstep = 100 > > mixing_beta = 7.0e-01 > > startingpot = "atomic" > > startingwfc = "atomic+random" > > / > > > > K_POINTS {automatic} > > 1 2 2 0 0 0 > > > > ATOMIC_SPECIES > > Zn 65.39000 Zn_pbe_v1.uspp.F.UPF > > O 15.99940 O.pbe-n-kjpaw_psl.0.1.UPF > > Ni 58.69340 ni_pbe_v1.4.uspp.F.UPF > > > > CELL_PARAMETERS (alat=49.72398579) > > 0.985889032 0.000614671 -0.000625761 > >-0.123103236 0.213221230 0.00029 > >-0.000126222 -0.72847 0.197458563 > > > > ATOMIC_POSITIONS (angstrom) > > Zn 1.610340942 0.929744514 2.597540087 > > Zn -0.000681931 1.869754415 -0.001440838 > > O1.614721547 0.930898230 4.576480623 > > O -0.006603789 1.866336921 1.976925031 > > Zn -0.009219579 3.734952244 2.597537440 > > Zn -1.622443195 4.673723771 -0.000632706 > > O -0.006045337 3.738164424 4.576479976 > > O -1.628501987 4.670221489 1.977088516 > > Zn 4.854931930 0.932836868 2.593418819 > > Zn 3.236953077 1.865789197 -0.003336176 > > O4.860596761 0.936120653 4.575034703 > > O3.227163952 1.861049546 1.981579324 > > Ni 3.259465760 3.751965909 2.580910475 > > Zn 1.614711757 4.675614617 -0.003336213 > > O3.238401501 3.739835194 4.580927575 > > O1.605742906 4.669494170 1.981580119 > > Zn 8.115738450 0.957274513 2.589629124 > > Zn 6.484714793 1.873808096 -0.006222531 > > O8.103891777 0.943345537 4.567457269 > > O6.479215957 1.870643050 1.974799502 > > Zn 6.506479753 3.744595798 2.589628557 > > Zn 4.873325293 4.683772510 -0.015857933 > > O6.488496683 3.741290279 4.567457480 > > O4.912101606 4.706170111 1.961608437 > > Zn 11.350677296 0.942877307 2.587623469 > > Zn 9.730208277 1.877595198 -0.008679001 > > O 11.346288794 0.940343479 4.567619628 > > O9.734445683 1.884599237 1.969356581 > > Zn 9.737027438 3.751534229 2.589752431 > > Zn 8.110740783 4.682596265 -0.008679958 > > O9.727629734 3.746107269 4.568438335 > > O8.118922302 4.682766741 1.969356623 > > Zn 14.592623960 0.944953053 2.586090663 > > Zn 12.971638106 1.878741059 -0.010985473 > > O 14.589443328 0.942728378 4.566278395 > > O 12.970121638 1.877866757 1.968913398 > > Zn 12.973448523 3.749451088 2.586091429 > > Zn 11.352139023 4.684020343 -0.010802695 > > O 12.969930915 3.747808847 4.566278858 > > O 11.353441949 4.684772815 1.968590418 > > Zn 17.834934824 0.946271192 2.584034399 > > Zn
Re: [QE-users] why scf calculation give : Error in routine cell_base_init (1): lattice parameter not specified
I think the syntax is not correct - you can only specify (in curly parentheses} alat/bohr/angstrom for cell paramters, but then you need to specify (if you choose {alat}) the actual value of A in angstrom in Read carefully the instructions at: https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1143 and visualize the structure from your pwscf input here: https://www.materialscloud.org/work/tools/qeinputgenerator nicola On 19/07/2020 18:10, Ismail BENAICHA wrote: hello I try to to do SCF calculation after VC-relax, but when I copy past the final coordinates [CELL_PARAMETERS and ATOMIC_POSITIONS] from the output of VC-relax to SCF input file, with ibrav=0. It give this error. %% Error in routine cell_base_init (1): lattice parameter not specified %% stopping ... _ my input file of SCF calculation = "scf" prefix = 'zno3' pseudo_dir = "/data/i.benaicha/pseudo" outdir = './outdir3' / ibrav=0 degauss= 1.0e-02 ecutrho= 4.19846e+02 ecutwfc = 4.66495e+01 hubbard_u(1) = 1.0e+01 hubbard_u(2) = 7.0e+00 hubbard_u(3) = 6.4e+00 lda_plus_u = .TRUE. nat = 64 nosym= .FALSE. nspin = 2 ntyp = 3 occupations = "smearing" smearing = "gaussian" starting_magnetization(1) = 0.0e+00 starting_magnetization(3) = -6.0e-01 / conv_thr = 1.0e-06 electron_maxstep = 100 mixing_beta = 7.0e-01 startingpot = "atomic" startingwfc = "atomic+random" / K_POINTS {automatic} 1 2 2 0 0 0 ATOMIC_SPECIES Zn 65.39000 Zn_pbe_v1.uspp.F.UPF O 15.99940 O.pbe-n-kjpaw_psl.0.1.UPF Ni 58.69340 ni_pbe_v1.4.uspp.F.UPF CELL_PARAMETERS (alat=49.72398579) 0.985889032 0.000614671 -0.000625761 -0.123103236 0.213221230 0.00029 -0.000126222 -0.72847 0.197458563 ATOMIC_POSITIONS (angstrom) Zn 1.610340942 0.929744514 2.597540087 Zn -0.000681931 1.869754415 -0.001440838 O 1.614721547 0.930898230 4.576480623 O -0.006603789 1.866336921 1.976925031 Zn -0.009219579 3.734952244 2.597537440 Zn -1.622443195 4.673723771 -0.000632706 O -0.006045337 3.738164424 4.576479976 O -1.628501987 4.670221489 1.977088516 Zn 4.854931930 0.932836868 2.593418819 Zn 3.236953077 1.865789197 -0.003336176 O 4.860596761 0.936120653 4.575034703 O 3.227163952 1.861049546 1.981579324 Ni 3.259465760 3.751965909 2.580910475 Zn 1.614711757 4.675614617 -0.003336213 O 3.238401501 3.739835194 4.580927575 O 1.605742906 4.669494170 1.981580119 Zn 8.115738450 0.957274513 2.589629124 Zn 6.484714793 1.873808096 -0.006222531 O 8.103891777 0.943345537 4.567457269 O 6.479215957 1.870643050 1.974799502 Zn 6.506479753 3.744595798 2.589628557 Zn 4.873325293 4.683772510 -0.015857933 O 6.488496683 3.741290279 4.567457480 O 4.912101606 4.706170111 1.961608437 Zn 11.350677296 0.942877307 2.587623469 Zn 9.730208277 1.877595198 -0.008679001 O 11.346288794 0.940343479 4.567619628 O 9.734445683 1.884599237 1.969356581 Zn 9.737027438 3.751534229 2.589752431 Zn 8.110740783 4.682596265 -0.008679958 O 9.727629734 3.746107269 4.568438335 O 8.118922302 4.682766741 1.969356623 Zn 14.592623960 0.944953053 2.586090663 Zn 12.971638106 1.878741059 -0.010985473 O 14.589443328 0.942728378 4.566278395 O 12.970121638 1.877866757 1.968913398 Zn 12.973448523 3.749451088 2.586091429 Zn 11.352139023 4.684020343 -0.010802695 O 12.969930915 3.747808847 4.566278858 O 11.353441949 4.684772815 1.968590418 Zn 17.834934824 0.946271192 2.584034399 Zn 16.214332774 1.880744971 -0.013035566 O 17.832377030 0.944795355 4.564250443 O 16.212365203 1.879749035 1.967052798 Zn 16.215414127 3.751537995 2.584077603 Zn 14.594720825 4.685999156 -0.013035675 O 16.212771258 3.750012080 4.564268756 O 14.592873512 4.684793870 1.967052991 Zn 21.077189549 0.947934931 2.582080386 Zn 19.457023324 1.882787051 -0.015119906 O 21.075025580 0.946763774 4.562175872 O 19.454756186 1.881479502 1.965029655 Zn 19.457502917 3.753319668 2.582081156 Zn 17.837404880 4.687997485 -0.015093749 O 19.455405527 3.752030915 4.562176382 O 17.835084514 4.686657862 1.965004919 Zn 24.317539135 0.948715331 2.580192385 Zn 22.699544770 1.884507541 -0.017095152 O 24.317254213 0.948550495 4.559888347 O 22.696355527 1.882427413 1.962689308 Zn
[QE-users] why scf calculation give : Error in routine cell_base_init (1): lattice parameter not specified
hello I try to to do SCF calculation after VC-relax, but when I copy past the final coordinates [CELL_PARAMETERS and ATOMIC_POSITIONS] from the output of VC-relax to SCF input file, with ibrav=0. It give this error. %% Error in routine cell_base_init (1): lattice parameter not specified %% stopping ... _ my input file of SCF calculation = "scf" prefix= 'zno3' pseudo_dir = "/data/i.benaicha/pseudo" outdir = './outdir3' / ibrav=0 degauss= 1.0e-02 ecutrho= 4.19846e+02 ecutwfc = 4.66495e+01 hubbard_u(1) = 1.0e+01 hubbard_u(2) = 7.0e+00 hubbard_u(3) = 6.4e+00 lda_plus_u = .TRUE. nat = 64 nosym= .FALSE. nspin = 2 ntyp = 3 occupations = "smearing" smearing = "gaussian" starting_magnetization(1) = 0.0e+00 starting_magnetization(3) = -6.0e-01 / conv_thr = 1.0e-06 electron_maxstep = 100 mixing_beta = 7.0e-01 startingpot = "atomic" startingwfc = "atomic+random" / K_POINTS {automatic} 1 2 2 0 0 0 ATOMIC_SPECIES Zn 65.39000 Zn_pbe_v1.uspp.F.UPF O 15.99940 O.pbe-n-kjpaw_psl.0.1.UPF Ni 58.69340 ni_pbe_v1.4.uspp.F.UPF CELL_PARAMETERS (alat=49.72398579) 0.985889032 0.000614671 -0.000625761 -0.123103236 0.213221230 0.00029 -0.000126222 -0.72847 0.197458563 ATOMIC_POSITIONS (angstrom) Zn 1.610340942 0.929744514 2.597540087 Zn -0.000681931 1.869754415 -0.001440838 O1.614721547 0.930898230 4.576480623 O -0.006603789 1.866336921 1.976925031 Zn -0.009219579 3.734952244 2.597537440 Zn -1.622443195 4.673723771 -0.000632706 O -0.006045337 3.738164424 4.576479976 O -1.628501987 4.670221489 1.977088516 Zn 4.854931930 0.932836868 2.593418819 Zn 3.236953077 1.865789197 -0.003336176 O4.860596761 0.936120653 4.575034703 O3.227163952 1.861049546 1.981579324 Ni 3.259465760 3.751965909 2.580910475 Zn 1.614711757 4.675614617 -0.003336213 O3.238401501 3.739835194 4.580927575 O1.605742906 4.669494170 1.981580119 Zn 8.115738450 0.957274513 2.589629124 Zn 6.484714793 1.873808096 -0.006222531 O8.103891777 0.943345537 4.567457269 O6.479215957 1.870643050 1.974799502 Zn 6.506479753 3.744595798 2.589628557 Zn 4.873325293 4.683772510 -0.015857933 O6.488496683 3.741290279 4.567457480 O4.912101606 4.706170111 1.961608437 Zn 11.350677296 0.942877307 2.587623469 Zn 9.730208277 1.877595198 -0.008679001 O 11.346288794 0.940343479 4.567619628 O9.734445683 1.884599237 1.969356581 Zn 9.737027438 3.751534229 2.589752431 Zn 8.110740783 4.682596265 -0.008679958 O9.727629734 3.746107269 4.568438335 O8.118922302 4.682766741 1.969356623 Zn 14.592623960 0.944953053 2.586090663 Zn 12.971638106 1.878741059 -0.010985473 O 14.589443328 0.942728378 4.566278395 O 12.970121638 1.877866757 1.968913398 Zn 12.973448523 3.749451088 2.586091429 Zn 11.352139023 4.684020343 -0.010802695 O 12.969930915 3.747808847 4.566278858 O 11.353441949 4.684772815 1.968590418 Zn 17.834934824 0.946271192 2.584034399 Zn 16.214332774 1.880744971 -0.013035566 O 17.832377030 0.944795355 4.564250443 O 16.212365203 1.879749035 1.967052798 Zn 16.215414127 3.751537995 2.584077603 Zn 14.594720825 4.685999156 -0.013035675 O 16.212771258 3.750012080 4.564268756 O 14.592873512 4.684793870 1.967052991 Zn 21.077189549 0.947934931 2.582080386 Zn 19.457023324 1.882787051 -0.015119906 O 21.075025580 0.946763774 4.562175872 O 19.454756186 1.881479502 1.965029655 Zn 19.457502917 3.753319668 2.582081156 Zn 17.837404880 4.687997485 -0.015093749 O 19.455405527 3.752030915 4.562176382 O 17.835084514 4.686657862 1.965004919 Zn 24.317539135 0.948715331 2.580192385 Zn 22.699544770 1.884507541 -0.017095152 O 24.317254213 0.948550495 4.559888347 O 22.696355527 1.882427413 1.962689308 Zn 22.696414368 3.753053312 2.580573148 Zn 21.079772245 4.690040067 -0.017095329 O 22.696505254 3.753106740 4.559898944 O 21.076376280 4.688319995 1.962689887 __ -- *Benaicha Ismail * Ph.D student. Calculation and Modeling of Physical Properties of Solid Materials at (LPMC-UIT. FS. Kénitra) Email-1- :benaicha.ism...@uit.ac.ma *Email-2-* :ismail.benai...@gmail.com *GSM *: +212 610 935 059 *Adresse *: Rue 201 N°3572 Hay Errabii Kenitra