Hello,you can either use celldm — and in this case, do not forget to specify celldm(1) — or you can use
CELL_PARAMETERS angstrom but not both. hth On 2/15/23 15:23, Mr. Sheharyar Pervez RA FES wrote:
I am trying to do a vc-relax calculation but I keep getting the error: Error in routine iosys (1): invalid lattice parameters ( celldm or a )The complete input file is attached but the celldm portion of my file is as follows:ibrav=12, celldm(2)=1.150954372306601, celldm(3)=1.7205901956662084, celldm(4)=-2.165080936914835e-06, I computed these values using the description in pw.x where for ibrav = 12 12 Monoclinic P, unique axis c celldm(2)=b/a celldm(3)=c/a, celldm(4)=cos(ab) The values for a, b, and gamma are in the cif file: _cell_length_a 6.62096695 _cell_length_b 7.62043086 _cell_length_c 11.39197082 _cell_angle_alpha 89.99974724 _cell_angle_beta 97.26688153 _cell_angle_gamma 90.00012405 Was there anything else I was supposed to do? _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
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_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ 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
