<div dir="ltr"><p dir="ltr" id="yui_3_16_0_1_1445685892236_2886">Dear all,</p><p id="yui_3_16_0_1_1445685892236_3351" dir="ltr">I
am doing antiferromagnetic calculation using LDA+U for ZnV2O4 compound
using WIEN2K14.2 version installed in cluster. It has 8 Vanadium atom in
the unit cell. therefore I divide it into two group 4 vanadium atom to
V1 spin dn and 4 vanadium atom to V2 spin up. Simple LDA calculation
with 512 K points completed with total spin moment in unit cell
-0.00015. When I go for LDA+U calculation I use case.inorb and case.indm
file in which i applied the U on two vanadium atom and used SIC 1. when
I use the command runsp_lapw -orb -cc 0.0001 it stops the calculation
with error in uplapw2.error file as follows</p><p id="yui_3_16_0_1_1445685892236_3471" dir="ltr">'LAPW2' - can't open unit: 25 <br class="" id="yui_3_16_0_1_1445685892236_3468"> 'LAPW2' - filename: u0ev.indmc <br class="" id="yui_3_16_0_1_1445685892236_3470"> 'LAPW2' - status: old form: formatted.</p><p id="yui_3_16_0_1_1445685892236_3490" dir="ltr"><br></p><p id="yui_3_16_0_1_1445685892236_3489" dir="ltr">The
struct file, case.inorb file and case.indm file is as follows. please
go through it and kindly let me know where i am doing mistake. In the wien2k forum it is suggested to copy the case.indm file and keep it with case.indmc name.
I do the same and run the program using runsp_lapw -orb -cc 0.0001 and
have the same problem. If you need any further details please let me
know.<br></p><p id="yui_3_16_0_1_1445685892236_3472" dir="ltr"><br></p><p id="yui_3_16_0_1_1445685892236_3339" dir="ltr"><b id="yui_3_16_0_1_1445685892236_3368">Struct file</b>: <br></p><p id="yui_3_16_0_1_1445685892236_3340" dir="ltr">zvo <br class="" id="yui_3_16_0_1_1445685892236_3157">P LATTICE,NONEQUIV.ATOMS: 5 95 P4322 <br class="" id="yui_3_16_0_1_1445685892236_3159"> RELA <br class="" id="yui_3_16_0_1_1445685892236_3161"> 11.248783 11.248783 15.825322 90.000000 90.000000 90.000000 <br class="" id="yui_3_16_0_1_1445685892236_3163">ATOM -1: X=0.25000000 Y=0.75000000 Z=0.37500000<br class="" id="yui_3_16_0_1_1445685892236_3165"> MULT= 4 ISPLIT= 8<br class="" id="yui_3_16_0_1_1445685892236_3167"> -1: X=0.75000000 Y=0.25000000 Z=0.87500000<br class="" id="yui_3_16_0_1_1445685892236_3169"> -1: X=0.25000000 Y=0.25000000 Z=0.12500000<br class="" id="yui_3_16_0_1_1445685892236_3171"> -1: X=0.75000000 Y=0.75000000 Z=0.62500000<br class="" id="yui_3_16_0_1_1445685892236_3173">Zn1 NPT= 781 R0=0.00005000 RMT= 1.99 Z: 30.0 <br class="" id="yui_3_16_0_1_1445685892236_3175">LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068<br class="" id="yui_3_16_0_1_1445685892236_3177"> 0.0000000-0.7071068 0.7071068<br class="" id="yui_3_16_0_1_1445685892236_3179"> -1.0000000 0.0000000 0.0000000<br class="" id="yui_3_16_0_1_1445685892236_3181">ATOM -2: X=0.75000000 Y=0.50000000 Z=0.25000000<br class="" id="yui_3_16_0_1_1445685892236_3183"> MULT= 4 ISPLIT= 8<br class="" id="yui_3_16_0_1_1445685892236_3185"> -2: X=0.25000000 Y=0.50000000 Z=0.75000000<br class="" id="yui_3_16_0_1_1445685892236_3187"> -2: X=0.50000000 Y=0.75000000 Z=0.00000000<br class="" id="yui_3_16_0_1_1445685892236_3189"> -2: X=0.50000000 Y=0.25000000 Z=0.50000000<br class="" id="yui_3_16_0_1_1445685892236_3191">V 1 NPT= 781 R0=0.00005000 RMT= 1.98 Z: 23.0 <br class="" id="yui_3_16_0_1_1445685892236_3193">LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<br class="" id="yui_3_16_0_1_1445685892236_3195"> 1.0000000 0.0000000 0.0000000<br class="" id="yui_3_16_0_1_1445685892236_3197"> 0.0000000 1.0000000 0.0000000<br class="" id="yui_3_16_0_1_1445685892236_3199">ATOM -3: X=0.25000000 Y=0.00000000 Z=0.75000000<br class="" id="yui_3_16_0_1_1445685892236_3201"> MULT= 4 ISPLIT= 8<br class="" id="yui_3_16_0_1_1445685892236_3203"> -3: X=0.75000000 Y=0.00000000 Z=0.25000000<br class="" id="yui_3_16_0_1_1445685892236_3205"> -3: X=0.00000000 Y=0.25000000 Z=0.50000000<br class="" id="yui_3_16_0_1_1445685892236_3207"> -3: X=0.00000000 Y=0.75000000 Z=0.00000000<br class="" id="yui_3_16_0_1_1445685892236_3209">V 2 NPT= 781 R0=0.00005000 RMT= 1.98 Z: 23.0 <br class="" id="yui_3_16_0_1_1445685892236_3211">LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<br class="" id="yui_3_16_0_1_1445685892236_3213"> 1.0000000 0.0000000 0.0000000<br class="" id="yui_3_16_0_1_1445685892236_3215"> 0.0000000 1.0000000 0.0000000<br class="" id="yui_3_16_0_1_1445685892236_3217">ATOM -4: X=0.25000000 Y=0.02000000 Z=0.51110000<br class="" id="yui_3_16_0_1_1445685892236_3219"> MULT= 8 ISPLIT= 8<br class="" id="yui_3_16_0_1_1445685892236_3221"> -4: X=0.75000000 Y=0.98000000 Z=0.01110000<br class="" id="yui_3_16_0_1_1445685892236_3223"> -4: X=0.98000000 Y=0.25000000 Z=0.26110000<br class="" id="yui_3_16_0_1_1445685892236_3225"> -4: X=0.02000000 Y=0.75000000 Z=0.76110000<br class="" id="yui_3_16_0_1_1445685892236_3227"> -4: X=0.75000000 Y=0.02000000 Z=0.48890000<br class="" id="yui_3_16_0_1_1445685892236_3229"> -4: X=0.25000000 Y=0.98000000 Z=0.98890000<br class="" id="yui_3_16_0_1_1445685892236_3231"> -4: X=0.02000000 Y=0.25000000 Z=0.73890000<br class="" id="yui_3_16_0_1_1445685892236_3233"> -4: X=0.98000000 Y=0.75000000 Z=0.23890000<br class="" id="yui_3_16_0_1_1445685892236_3235">O 1 NPT= 781 R0=0.00010000 RMT= 1.71 Z: 8.0 <br class="" id="yui_3_16_0_1_1445685892236_3237">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br class="" id="yui_3_16_0_1_1445685892236_3239"> 0.0000000 1.0000000 0.0000000<br class="" id="yui_3_16_0_1_1445685892236_3241"> 0.0000000 0.0000000 1.0000000<br class="" id="yui_3_16_0_1_1445685892236_3243">ATOM -5: X=0.48000000 Y=0.75000000 Z=0.76110000<br class="" id="yui_3_16_0_1_1445685892236_3245"> MULT= 8 ISPLIT= 8<br class="" id="yui_3_16_0_1_1445685892236_3247"> -5: X=0.52000000 Y=0.25000000 Z=0.26110000<br class="" id="yui_3_16_0_1_1445685892236_3249"> -5: X=0.25000000 Y=0.48000000 Z=0.51110000<br class="" id="yui_3_16_0_1_1445685892236_3251"> -5: X=0.75000000 Y=0.52000000 Z=0.01110000<br class="" id="yui_3_16_0_1_1445685892236_3253"> -5: X=0.52000000 Y=0.75000000 Z=0.23890000<br class="" id="yui_3_16_0_1_1445685892236_3255"> -5: X=0.48000000 Y=0.25000000 Z=0.73890000<br class="" id="yui_3_16_0_1_1445685892236_3257"> -5: X=0.75000000 Y=0.48000000 Z=0.48890000<br class="" id="yui_3_16_0_1_1445685892236_3259"> -5: X=0.25000000 Y=0.52000000 Z=0.98890000<br class="" id="yui_3_16_0_1_1445685892236_3261">O 2 NPT= 781 R0=0.00010000 RMT= 1.71 Z: 8.0 <br class="" id="yui_3_16_0_1_1445685892236_3263">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br class="" id="yui_3_16_0_1_1445685892236_3265"> 0.0000000 1.0000000 0.0000000<br class="" id="yui_3_16_0_1_1445685892236_3267"> 0.0000000 0.0000000 1.0000000<br class="" id="yui_3_16_0_1_1445685892236_3269"> 8 NUMBER OF SYMMETRY OPERATIONS<br class="" id="yui_3_16_0_1_1445685892236_3271"> 1 0 0 0.00000000<br class="" id="yui_3_16_0_1_1445685892236_3273"> 0 1 0 0.00000000<br class="" id="yui_3_16_0_1_1445685892236_3275"> 0 0 1 0.00000000<br class="" id="yui_3_16_0_1_1445685892236_3277"> 1<br class="" id="yui_3_16_0_1_1445685892236_3279">-1 0 0 0.00000000<br class="" id="yui_3_16_0_1_1445685892236_3281"> 0-1 0 0.00000000<br class="" id="yui_3_16_0_1_1445685892236_3283"> 0 0 1 0.50000000<br class="" id="yui_3_16_0_1_1445685892236_3285"> 2<br class="" id="yui_3_16_0_1_1445685892236_3287"> 0-1 0 0.00000000<br class="" id="yui_3_16_0_1_1445685892236_3289"> 1 0 0 0.00000000<br class="" id="yui_3_16_0_1_1445685892236_3291"> 0 0 1 0.75000000<br class="" id="yui_3_16_0_1_1445685892236_3293"> 3<br class="" id="yui_3_16_0_1_1445685892236_3295"> 0 1 0 0.00000000<br class="" id="yui_3_16_0_1_1445685892236_3297">-1 0 0 0.00000000<br class="" id="yui_3_16_0_1_1445685892236_3299"> 0 0 1 0.25000000<br class="" id="yui_3_16_0_1_1445685892236_3301"> 4<br class="" id="yui_3_16_0_1_1445685892236_3303">-1 0 0 0.00000000<br class="" id="yui_3_16_0_1_1445685892236_3305"> 0 1 0 0.00000000<br class="" id="yui_3_16_0_1_1445685892236_3307"> 0 0-1 0.00000000<br class="" id="yui_3_16_0_1_1445685892236_3309"> 5<br class="" id="yui_3_16_0_1_1445685892236_3311"> 1 0 0 0.00000000<br class="" id="yui_3_16_0_1_1445685892236_3313"> 0-1 0 0.00000000<br class="" id="yui_3_16_0_1_1445685892236_3315"> 0 0-1 0.50000000<br class="" id="yui_3_16_0_1_1445685892236_3317"> 6<br class="" id="yui_3_16_0_1_1445685892236_3319"> 0 1 0 0.00000000<br class="" id="yui_3_16_0_1_1445685892236_3321"> 1 0 0 0.00000000<br class="" id="yui_3_16_0_1_1445685892236_3323"> 0 0-1 0.25000000<br class="" id="yui_3_16_0_1_1445685892236_3325"> 7<br class="" id="yui_3_16_0_1_1445685892236_3327"> 0-1 0 0.00000000<br class="" id="yui_3_16_0_1_1445685892236_3329">-1 0 0 0.00000000<br class="" id="yui_3_16_0_1_1445685892236_3331"> 0 0-1 0.75000000<br class="" id="yui_3_16_0_1_1445685892236_3333"> 8<br><span></span></p><p id="yui_3_16_0_1_1445685892236_3154"><br></p><p id="yui_3_16_0_1_1445685892236_3500"><b id="yui_3_16_0_1_1445685892236_3757">Case.inorb file for U = 4ev</b></p><p dir="ltr" id="yui_3_16_0_1_1445685892236_3532"> 1 2 0 nmod, natorb, ipr<br class="" id="yui_3_16_0_1_1445685892236_3534">PRATT 1.0 BROYD/PRATT, mixing<br class="" id="yui_3_16_0_1_1445685892236_3536"> 2 1 2 iatom nlorb, lorb<br class="" id="yui_3_16_0_1_1445685892236_3538"> 3 1 2 iatom nlorb, lorb<br class="" id="yui_3_16_0_1_1445685892236_3540"> 1 nsic 0..AFM, 1..SIC, 2..HFM<br class="" id="yui_3_16_0_1_1445685892236_3542"> 0.2940 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0<br class="" id="yui_3_16_0_1_1445685892236_3544"> 0.2940 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0<br class="" id="yui_3_16_0_1_1445685892236_3546"><br class="" id="yui_3_16_0_1_1445685892236_3548"><b id="yui_3_16_0_1_1445685892236_3756">Case.indm file for U=4ev</b></p><p id="yui_3_16_0_1_1445685892236_3603" dir="ltr">-9. Emin cutoff energy<br class="" id="yui_3_16_0_1_1445685892236_3590"> 2 number of atoms for which density matrix is calculated<br class="" id="yui_3_16_0_1_1445685892236_3592"> 2 1 2 index of 1st atom, number of L's, L1<br class="" id="yui_3_16_0_1_1445685892236_3594"> 3 1 2 index of 1st atom, number of L's, L1<br class="" id="yui_3_16_0_1_1445685892236_3596"> 0 0 r-index, (l,s)index <br><span></span></p><p id="yui_3_16_0_1_1445685892236_3155"><br><span></span></p><p id="yui_3_16_0_1_1445685892236_3492"><span><br class=""></span></p><div id="yui_3_16_0_1_1445685892236_2885"> </div><div id="yui_3_16_0_1_1445685892236_2841" class=""><p id="yui_3_16_0_1_1445685892236_3113">Thanks and regards</p><p id="yui_3_16_0_1_1445685892236_3568">
Saurabh Singh
IIT Mandi</p></div></div>