Hello, I did experimental work on Ni-Zn ferrite systems for 10years and now i am interested in doing DFT calculations.i am very new to quantum espresso and installed espresso-5.2 recently on y laptop.i tried to write input file for NiZn ferrite after reading some samples files on Fe, FeO, Ni, NiO etc.but i am getting error when i tried to run NiZn ferrite fileProgram PWSCF v.5.2.0 starts on 21Jul2015 at 19: 7:26
This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version Waiting for input... Reading input from standard input Warning: card O 7.41521 7.41521 3.21396 ignored Warning: card O 3.08792 3.08792 7.28917 ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine read_ncpp (3): pseudo file is empty or wrong %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... here is my input file &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = '/home/mcv/build/qe/' , wfcdir = '/home/mcv/build/qe/' , pseudo_dir = '/home/mcv/build/qe/espresso-5.2.0/pseudo/' , prefix = 'Ni-Zn' , lkpoint_dir = .true. , disk_io = 'low' , verbosity = 'low' , / &SYSTEM ibrav = 2, celldm(1) = 8.4025, nat = 56, ntyp = 5, ecutwfc = 90 , ecutrho = 360 , occupations = 'smearing' , degauss = 0.02 , smearing = 'marzari-vanderbilt' , nspin = 2 , starting_magnetization(1) = 0.5, starting_magnetization(2) = 0.1, / &ELECTRONS scf_must_converge = .true. , mixing_mode = 'plain' , mixing_beta = 0.5 , diagonalization = 'cg' , / ATOMIC_SPECIES FeT 55.84500 Fe.pbe-nd-rrkjus.UPF FeO 55.84500 Fe.pbe-nd-rrkjus.UPF ZnT 65.38200 Zn.pbe-d-hgh.UPF NiO 58.69340 Ni.pbe-nd-rrkjus.UPF O 15.99940 O.pbe-rrkjus.UPF ATOMIC_POSITIONS {angstrom} ZnT 0.00000 0.00000 0.00000 FeT 0.00000 0.00000 0.00000 FeO 5.25156 5.25156 5.25156 NiO 5.25156 5.25156 5.25156 O 3.21396 3.21396 3.21396 ZnT -0.00000 4.20125 4.20125 ZnT 4.20125 4.20125 0.00000 ZnT 4.20125 -0.00000 4.20125 ZnT 6.30187 2.10062 6.30188 ZnT 2.10062 2.10062 2.10063 ZnT 2.10062 6.30187 6.30188 ZnT 6.30187 6.30188 2.10063 FeO 3.15094 7.35219 1.05031 FeO 7.35219 1.05031 3.15094 FeO 1.05031 3.15094 7.35219 FeO 7.35219 3.15094 1.05031 FeO 3.15094 1.05031 7.35219 FeO 1.05031 7.35219 3.15094 FeO 5.25156 1.05031 1.05031 FeO 3.15094 3.15094 5.25156 FeO 7.35219 5.25156 7.35219 FeO 7.35219 7.35219 5.25156 FeO 3.15094 5.25156 3.15094 FeO 1.05031 5.25156 1.05031 FeO 5.25156 3.15094 3.15094 FeO 5.25156 7.35219 7.35219 FeO 1.05031 1.05031 5.25156 O 5.18854 0.98729 7.41521 O 0.98729 7.41521 5.18854 O 7.41521 5.18854 0.98729 O 1.11333 5.31458 3.08792 O 7.28917 7.28917 7.28917 O 5.31458 3.08792 1.11333 O 3.08792 1.11333 5.31458 O 5.31458 1.11333 3.08792 O 1.11333 3.08792 5.31458 O 3.08792 5.31458 1.11333 O 0.98729 5.18854 7.41521 O 5.18854 7.41521 0.98729 O 7.41521 0.98729 5.18854 O 3.21396 7.41521 7.41521 O 5.18854 5.18854 3.21396 O 0.98729 3.21396 0.98729 O 1.11333 1.11333 7.28917 O 7.28917 3.08792 3.08792 O 5.31458 7.28917 5.31458 O 5.31458 5.31458 7.28917 O 1.11333 7.28917 1.11333 O 0.98729 0.98729 3.21396 O 5.18854 3.21396 5.18854 O 7.41521 3.21396 7.41521 O 3.21396 5.18854 5.18854 O 3.08792 7.28917 3.08792 O 7.28917 1.11333 1.11333 O 7.28917 5.31458 5.31458 O 3.21396 0.98729 0.98729 O 7.41521 7.41521 3.21396 O 3.08792 3.08792 7.28917 K_POINTS automatic 4 4 4 0 0 0 please help me to know where i did wrong. thanking you kind regards Chaitanya Varma M Assistant ProfessorDepartment of PhysicsGITGITAM UniversityIndia
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