<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px"><div id="yui_3_16_0_1_1437485913226_3469"><span>Hello, <br></span></div><div id="yui_3_16_0_1_1437485913226_3511"><span id="yui_3_16_0_1_1437485913226_3558">I did experimental work on Ni-Zn ferrite systems for 10years and now i am interested in doing DFT calculations.</span></div><div dir="ltr" id="yui_3_16_0_1_1437485913226_3559"><span id="yui_3_16_0_1_1437485913226_3558">i am very new to quantum espresso and installed espresso-5.2 recently on y laptop.</span></div><div dir="ltr"><span id="yui_3_16_0_1_1437485913226_3558">i tried to write input file for NiZn ferrite after reading some samples files on Fe, FeO, Ni, NiO etc.</span></div><div dir="ltr"><span id="yui_3_16_0_1_1437485913226_3558">but i am getting error when i tried to run NiZn ferrite file</span></div><div id="yui_3_16_0_1_1437485913226_3608" dir="ltr"><span id="yui_3_16_0_1_1437485913226_3558">Program PWSCF v.5.2.0 starts on 21Jul2015 at 19: 7:26 <br class="" id="yui_3_16_0_1_1437485913226_3610"><br class="" id="yui_3_16_0_1_1437485913226_3612"> This program is part of the open-source Quantum ESPRESSO suite<br class="" id="yui_3_16_0_1_1437485913226_3614"> for quantum simulation of materials; please cite<br class="" id="yui_3_16_0_1_1437485913226_3616"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br class="" id="yui_3_16_0_1_1437485913226_3618"> URL http://www.quantum-espresso.org", <br class="" id="yui_3_16_0_1_1437485913226_3620"> in publications or presentations arising from this work. More details at<br class="" id="yui_3_16_0_1_1437485913226_3622"> http://www.quantum-espresso.org/quote<br class="" id="yui_3_16_0_1_1437485913226_3624"><br class="" id="yui_3_16_0_1_1437485913226_3626"> Serial version<br class="" id="yui_3_16_0_1_1437485913226_3628"> Waiting for input...<br class="" id="yui_3_16_0_1_1437485913226_3630"> Reading input from standard input<br class="" id="yui_3_16_0_1_1437485913226_3632">Warning: card O 7.41521 7.41521 3.21396 ignored<br class="" id="yui_3_16_0_1_1437485913226_3634">Warning: card O 3.08792 3.08792 7.28917 ignored<br class="" id="yui_3_16_0_1_1437485913226_3636"><br class="" id="yui_3_16_0_1_1437485913226_3638"> Current dimensions of program PWSCF are:<br class="" id="yui_3_16_0_1_1437485913226_3640"> Max number of different atomic species (ntypx) = 10<br class="" id="yui_3_16_0_1_1437485913226_3642"> Max number of k-points (npk) = 40000<br class="" id="yui_3_16_0_1_1437485913226_3644"> Max angular momentum in pseudopotentials (lmaxx) = 3<br class="" id="yui_3_16_0_1_1437485913226_3646"> file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized<br class="" id="yui_3_16_0_1_1437485913226_3648"> file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized<br class="" id="yui_3_16_0_1_1437485913226_3650"><br class="" id="yui_3_16_0_1_1437485913226_3652"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="" id="yui_3_16_0_1_1437485913226_3654"> Error in routine read_ncpp (3):<br class="" id="yui_3_16_0_1_1437485913226_3656"> pseudo file is empty or wrong<br class="" id="yui_3_16_0_1_1437485913226_3658"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="" id="yui_3_16_0_1_1437485913226_3660"><br class="" id="yui_3_16_0_1_1437485913226_3662"> stopping ...<br class="" id="yui_3_16_0_1_1437485913226_3664"></span></div><div id="yui_3_16_0_1_1437485913226_3682" dir="ltr"><span id="yui_3_16_0_1_1437485913226_3558">here is my input file</span></div><div dir="ltr"><br><span id="yui_3_16_0_1_1437485913226_3558"></span></div><div id="yui_3_16_0_1_1437485913226_3910" dir="ltr"><span id="yui_3_16_0_1_1437485913226_3558"> &CONTROL<br class="" id="yui_3_16_0_1_1437485913226_3711"> calculation = 'scf' ,<br class="" id="yui_3_16_0_1_1437485913226_3713"> restart_mode = 'from_scratch' ,<br class="" id="yui_3_16_0_1_1437485913226_3715"> wf_collect = .true. ,<br class="" id="yui_3_16_0_1_1437485913226_3717"> outdir = '/home/mcv/build/qe/' ,<br class="" id="yui_3_16_0_1_1437485913226_3719"> wfcdir = '/home/mcv/build/qe/' ,<br class="" id="yui_3_16_0_1_1437485913226_3721"> pseudo_dir = '/home/mcv/build/qe/espresso-5.2.0/pseudo/' ,<br class="" id="yui_3_16_0_1_1437485913226_3723"> prefix = 'Ni-Zn' ,<br class="" id="yui_3_16_0_1_1437485913226_3725"> lkpoint_dir = .true. ,<br class="" id="yui_3_16_0_1_1437485913226_3727"> disk_io = 'low' ,<br class="" id="yui_3_16_0_1_1437485913226_3729"> verbosity = 'low' ,<br class="" id="yui_3_16_0_1_1437485913226_3731"> /<br class="" id="yui_3_16_0_1_1437485913226_3733"> &SYSTEM<br class="" id="yui_3_16_0_1_1437485913226_3735"> ibrav = 2,<br class="" id="yui_3_16_0_1_1437485913226_3737"> celldm(1) = 8.4025,<br class="" id="yui_3_16_0_1_1437485913226_3739"> nat = 56,<br class="" id="yui_3_16_0_1_1437485913226_3741"> ntyp = 5,<br class="" id="yui_3_16_0_1_1437485913226_3743"> ecutwfc = 90 ,<br class="" id="yui_3_16_0_1_1437485913226_3745"> ecutrho = 360 ,<br class="" id="yui_3_16_0_1_1437485913226_3747"> occupations = 'smearing' ,<br class="" id="yui_3_16_0_1_1437485913226_3749"> degauss = 0.02 ,<br class="" id="yui_3_16_0_1_1437485913226_3751"> smearing = 'marzari-vanderbilt' ,<br class="" id="yui_3_16_0_1_1437485913226_3753"> nspin = 2 ,<br class="" id="yui_3_16_0_1_1437485913226_3755"> starting_magnetization(1) = 0.5,<br class="" id="yui_3_16_0_1_1437485913226_3757"> starting_magnetization(2) = 0.1,<br class="" id="yui_3_16_0_1_1437485913226_3759"> /<br class="" id="yui_3_16_0_1_1437485913226_3761"> &ELECTRONS<br class="" id="yui_3_16_0_1_1437485913226_3763"> scf_must_converge = .true. ,<br class="" id="yui_3_16_0_1_1437485913226_3765"> mixing_mode = 'plain' ,<br class="" id="yui_3_16_0_1_1437485913226_3767"> mixing_beta = 0.5 ,<br class="" id="yui_3_16_0_1_1437485913226_3769"> diagonalization = 'cg' ,<br class="" id="yui_3_16_0_1_1437485913226_3771"> /<br class="" id="yui_3_16_0_1_1437485913226_3773">ATOMIC_SPECIES<br class="" id="yui_3_16_0_1_1437485913226_3775"> FeT 55.84500 Fe.pbe-nd-rrkjus.UPF <br class="" id="yui_3_16_0_1_1437485913226_3777"> FeO 55.84500 Fe.pbe-nd-rrkjus.UPF <br class="" id="yui_3_16_0_1_1437485913226_3779"> ZnT 65.38200 Zn.pbe-d-hgh.UPF <br class="" id="yui_3_16_0_1_1437485913226_3781"> NiO 58.69340 Ni.pbe-nd-rrkjus.UPF <br class="" id="yui_3_16_0_1_1437485913226_3783"> O 15.99940 O.pbe-rrkjus.UPF <br class="" id="yui_3_16_0_1_1437485913226_3785">ATOMIC_POSITIONS {angstrom}<br class="" id="yui_3_16_0_1_1437485913226_3787"><br class="" id="yui_3_16_0_1_1437485913226_3789"><br class="" id="yui_3_16_0_1_1437485913226_3791"> ZnT 0.00000 0.00000 0.00000<br class="" id="yui_3_16_0_1_1437485913226_3793"> FeT 0.00000 0.00000 0.00000<br class="" id="yui_3_16_0_1_1437485913226_3795"> FeO 5.25156 5.25156 5.25156<br class="" id="yui_3_16_0_1_1437485913226_3797"> NiO 5.25156 5.25156 5.25156<br class="" id="yui_3_16_0_1_1437485913226_3799"> O 3.21396 3.21396 3.21396<br class="" id="yui_3_16_0_1_1437485913226_3801"> ZnT -0.00000 4.20125 4.20125<br class="" id="yui_3_16_0_1_1437485913226_3803"> ZnT 4.20125 4.20125 0.00000<br class="" id="yui_3_16_0_1_1437485913226_3805"> ZnT 4.20125 -0.00000 4.20125<br class="" id="yui_3_16_0_1_1437485913226_3807"> ZnT 6.30187 2.10062 6.30188<br class="" id="yui_3_16_0_1_1437485913226_3809"> ZnT 2.10062 2.10062 2.10063<br class="" id="yui_3_16_0_1_1437485913226_3811"> ZnT 2.10062 6.30187 6.30188<br class="" id="yui_3_16_0_1_1437485913226_3813"> ZnT 6.30187 6.30188 2.10063<br class="" id="yui_3_16_0_1_1437485913226_3815"> FeO 3.15094 7.35219 1.05031<br class="" id="yui_3_16_0_1_1437485913226_3817"> FeO 7.35219 1.05031 3.15094<br class="" id="yui_3_16_0_1_1437485913226_3819"> FeO 1.05031 3.15094 7.35219<br class="" id="yui_3_16_0_1_1437485913226_3821"> FeO 7.35219 3.15094 1.05031<br class="" id="yui_3_16_0_1_1437485913226_3823"> FeO 3.15094 1.05031 7.35219<br class="" id="yui_3_16_0_1_1437485913226_3825"> FeO 1.05031 7.35219 3.15094<br class="" id="yui_3_16_0_1_1437485913226_3827"> FeO 5.25156 1.05031 1.05031<br class="" id="yui_3_16_0_1_1437485913226_3829"> FeO 3.15094 3.15094 5.25156<br class="" id="yui_3_16_0_1_1437485913226_3831"> FeO 7.35219 5.25156 7.35219<br class="" id="yui_3_16_0_1_1437485913226_3833"> FeO 7.35219 7.35219 5.25156<br class="" id="yui_3_16_0_1_1437485913226_3835"> FeO 3.15094 5.25156 3.15094<br class="" id="yui_3_16_0_1_1437485913226_3837"> FeO 1.05031 5.25156 1.05031<br class="" id="yui_3_16_0_1_1437485913226_3839"> FeO 5.25156 3.15094 3.15094<br class="" id="yui_3_16_0_1_1437485913226_3841"> FeO 5.25156 7.35219 7.35219<br class="" id="yui_3_16_0_1_1437485913226_3843"> FeO 1.05031 1.05031 5.25156<br class="" id="yui_3_16_0_1_1437485913226_3845"> O 5.18854 0.98729 7.41521<br class="" id="yui_3_16_0_1_1437485913226_3847"> O 0.98729 7.41521 5.18854<br class="" id="yui_3_16_0_1_1437485913226_3849"> O 7.41521 5.18854 0.98729<br class="" id="yui_3_16_0_1_1437485913226_3851"> O 1.11333 5.31458 3.08792<br class="" id="yui_3_16_0_1_1437485913226_3853"> O 7.28917 7.28917 7.28917<br class="" id="yui_3_16_0_1_1437485913226_3855"> O 5.31458 3.08792 1.11333<br class="" id="yui_3_16_0_1_1437485913226_3857"> O 3.08792 1.11333 5.31458<br class="" id="yui_3_16_0_1_1437485913226_3859"> O 5.31458 1.11333 3.08792<br class="" id="yui_3_16_0_1_1437485913226_3861"> O 1.11333 3.08792 5.31458<br class="" id="yui_3_16_0_1_1437485913226_3863"> O 3.08792 5.31458 1.11333<br class="" id="yui_3_16_0_1_1437485913226_3865"> O 0.98729 5.18854 7.41521<br class="" id="yui_3_16_0_1_1437485913226_3867"> O 5.18854 7.41521 0.98729<br class="" id="yui_3_16_0_1_1437485913226_3869"> O 7.41521 0.98729 5.18854<br class="" id="yui_3_16_0_1_1437485913226_3871"> O 3.21396 7.41521 7.41521<br class="" id="yui_3_16_0_1_1437485913226_3873"> O 5.18854 5.18854 3.21396<br class="" id="yui_3_16_0_1_1437485913226_3875"> O 0.98729 3.21396 0.98729<br class="" id="yui_3_16_0_1_1437485913226_3877"> O 1.11333 1.11333 7.28917<br class="" id="yui_3_16_0_1_1437485913226_3879"> O 7.28917 3.08792 3.08792<br class="" id="yui_3_16_0_1_1437485913226_3881"> O 5.31458 7.28917 5.31458<br class="" id="yui_3_16_0_1_1437485913226_3883"> O 5.31458 5.31458 7.28917<br class="" id="yui_3_16_0_1_1437485913226_3885"> O 1.11333 7.28917 1.11333<br class="" id="yui_3_16_0_1_1437485913226_3887"> O 0.98729 0.98729 3.21396<br class="" id="yui_3_16_0_1_1437485913226_3889"> O 5.18854 3.21396 5.18854<br class="" id="yui_3_16_0_1_1437485913226_3891"> O 7.41521 3.21396 7.41521<br class="" id="yui_3_16_0_1_1437485913226_3893"> O 3.21396 5.18854 5.18854<br class="" id="yui_3_16_0_1_1437485913226_3895"> O 3.08792 7.28917 3.08792<br class="" id="yui_3_16_0_1_1437485913226_3897"> O 7.28917 1.11333 1.11333<br class="" id="yui_3_16_0_1_1437485913226_3899"> O 7.28917 5.31458 5.31458<br class="" id="yui_3_16_0_1_1437485913226_3901"> O 3.21396 0.98729 0.98729<br class="" id="yui_3_16_0_1_1437485913226_3903"> O 7.41521 7.41521 3.21396<br class="" id="yui_3_16_0_1_1437485913226_3905"> O 3.08792 3.08792 7.28917<br class="" id="yui_3_16_0_1_1437485913226_3907">K_POINTS automatic <br class="" id="yui_3_16_0_1_1437485913226_3909"> 4 4 4 0 0 0 <br></span></div><div id="yui_3_16_0_1_1437485913226_3922" dir="ltr"><br><span id="yui_3_16_0_1_1437485913226_3558"></span></div><div id="yui_3_16_0_1_1437485913226_3956" dir="ltr"><br><span id="yui_3_16_0_1_1437485913226_3558"></span></div><div id="yui_3_16_0_1_1437485913226_3957" dir="ltr"><span id="yui_3_16_0_1_1437485913226_3558">please help me to know where i did wrong.</span></div><div id="yui_3_16_0_1_1437485913226_3958" dir="ltr"><br><span id="yui_3_16_0_1_1437485913226_3558"></span></div><div id="yui_3_16_0_1_1437485913226_3959" dir="ltr"><span id="yui_3_16_0_1_1437485913226_3558">thanking you</span></div><div id="yui_3_16_0_1_1437485913226_3971" dir="ltr"><br><span id="yui_3_16_0_1_1437485913226_3558"></span></div><div id="yui_3_16_0_1_1437485913226_3972" dir="ltr"><span id="yui_3_16_0_1_1437485913226_3558">kind regards</span></div><div id="yui_3_16_0_1_1437485913226_3468"> </div><div id="yui_3_16_0_1_1437485913226_3460" class="signature"><div id="yui_3_16_0_1_1437485913226_3467"><font id="yui_3_16_0_1_1437485913226_3596" color="#ff007f" face="comic sans ms"><font color="#c00000">Chaitanya</font> <font id="yui_3_16_0_1_1437485913226_3595" color="#0000ff">Varma</font> <font id="yui_3_16_0_1_1437485913226_3984" color="#7f003f">M</font></font></div> <div id="yui_3_16_0_1_1437485913226_3459"><div id="yui_3_16_0_1_1437485913226_3985">Assistant Professor</div><div id="yui_3_16_0_1_1437485913226_3986">Department of Physics</div><div id="yui_3_16_0_1_1437485913226_3987">GIT</div><div>GITAM University</div><div id="yui_3_16_0_1_1437485913226_3988">India<br> </div></div></div></div></body></html>