<DIV> </DIV>
<DIV>
<DIV><BR></DIV>
<DIV>Dear saurabh,</DIV>
<DIV> </DIV>
<DIV> Maybe you should copy the case.indm to case.indmc.</DIV>
<DIV> </DIV>
<DIV>Mingcui</DIV>
<DIV><BR> </DIV>
<DIV style="FONT-SIZE: 12px; FONT-FAMILY: Arial Narrow; PADDING-BOTTOM: 2px; PADDING-TOP: 2px; PADDING-LEFT: 0px; PADDING-RIGHT: 0px">------------------ 原始邮件 ------------------</DIV>
<DIV style="FONT-SIZE: 12px; BACKGROUND: #efefef; PADDING-BOTTOM: 8px; PADDING-TOP: 8px; PADDING-LEFT: 8px; PADDING-RIGHT: 8px">
<DIV><B>发件人:</B> "saurabh singh";<saurabhiitmandi@gmail.com>;</DIV>
<DIV><B>发送时间:</B> 2015年10月24日(星期六) 晚上8:35</DIV>
<DIV><B>收件人:</B> "wien"<wien@zeus.theochem.tuwien.ac.at>; <WBR></DIV>
<DIV></DIV>
<DIV><B>主题:</B> [Wien] Antiferromagnetic LDA+U calculation error indm file not found</DIV></DIV>
<DIV><BR></DIV>
<DIV dir=ltr>
<P id=yui_3_16_0_1_1445685892236_2886 dir=ltr>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 id=yui_3_16_0_1_1445685892236_3468> 'LAPW2' - filename: u0ev.indmc <BR 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 id=yui_3_16_0_1_1445685892236_3157>P LATTICE,NONEQUIV.ATOMS: 5 95 P4322 <BR id=yui_3_16_0_1_1445685892236_3159> RELA <BR id=yui_3_16_0_1_1445685892236_3161> 11.248783 11.248783 15.825322 90.000000 90.000000 90.000000 <BR id=yui_3_16_0_1_1445685892236_3163>ATOM -1: X=0.25000000 Y=0.75000000 Z=0.37500000<BR id=yui_3_16_0_1_1445685892236_3165> MULT= 4 ISPLIT= 8<BR id=yui_3_16_0_1_1445685892236_3167> -1: X=0.75000000 Y=0.25000000 Z=0.87500000<BR id=yui_3_16_0_1_1445685892236_3169> -1: X=0.25000000 Y=0.25000000 Z=0.12500000<BR id=yui_3_16_0_1_1445685892236_3171> -1: X=0.75000000 Y=0.75000000 Z=0.62500000<BR id=yui_3_16_0_1_1445685892236_3173>Zn1 NPT= 781 R0=0.00005000 RMT= 1.99 Z: 30.0 <BR id=yui_3_16_0_1_1445685892236_3175>LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068<BR id=yui_3_16_0_1_1445685892236_3177> 0.0000000-0.7071068 0.7071068<BR id=yui_3_16_0_1_1445685892236_3179> -1.0000000 0.0000000 0.0000000<BR id=yui_3_16_0_1_1445685892236_3181>ATOM -2: X=0.75000000 Y=0.50000000 Z=0.25000000<BR id=yui_3_16_0_1_1445685892236_3183> MULT= 4 ISPLIT= 8<BR id=yui_3_16_0_1_1445685892236_3185> -2: X=0.25000000 Y=0.50000000 Z=0.75000000<BR id=yui_3_16_0_1_1445685892236_3187> -2: X=0.50000000 Y=0.75000000 Z=0.00000000<BR id=yui_3_16_0_1_1445685892236_3189> -2: X=0.50000000 Y=0.25000000 Z=0.50000000<BR id=yui_3_16_0_1_1445685892236_3191>V 1 NPT= 781 R0=0.00005000 RMT= 1.98 Z: 23.0 <BR id=yui_3_16_0_1_1445685892236_3193>LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<BR id=yui_3_16_0_1_1445685892236_3195> 1.0000000 0.0000000 0.0000000<BR id=yui_3_16_0_1_1445685892236_3197> 0.0000000 1.0000000 0.0000000<BR id=yui_3_16_0_1_1445685892236_3199>ATOM -3: X=0.25000000 Y=0.00000000 Z=0.75000000<BR id=yui_3_16_0_1_1445685892236_3201> MULT= 4 ISPLIT= 8<BR id=yui_3_16_0_1_1445685892236_3203> -3: X=0.75000000 Y=0.00000000 Z=0.25000000<BR id=yui_3_16_0_1_1445685892236_3205> -3: X=0.00000000 Y=0.25000000 Z=0.50000000<BR id=yui_3_16_0_1_1445685892236_3207> -3: X=0.00000000 Y=0.75000000 Z=0.00000000<BR id=yui_3_16_0_1_1445685892236_3209>V 2 NPT= 781 R0=0.00005000 RMT= 1.98 Z: 23.0 <BR id=yui_3_16_0_1_1445685892236_3211>LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<BR id=yui_3_16_0_1_1445685892236_3213> 1.0000000 0.0000000 0.0000000<BR id=yui_3_16_0_1_1445685892236_3215> 0.0000000 1.0000000 0.0000000<BR id=yui_3_16_0_1_1445685892236_3217>ATOM -4: X=0.25000000 Y=0.02000000 Z=0.51110000<BR id=yui_3_16_0_1_1445685892236_3219> MULT= 8 ISPLIT= 8<BR id=yui_3_16_0_1_1445685892236_3221> -4: X=0.75000000 Y=0.98000000 Z=0.01110000<BR id=yui_3_16_0_1_1445685892236_3223> -4: X=0.98000000 Y=0.25000000 Z=0.26110000<BR id=yui_3_16_0_1_1445685892236_3225> -4: X=0.02000000 Y=0.75000000 Z=0.76110000<BR id=yui_3_16_0_1_1445685892236_3227> -4: X=0.75000000 Y=0.02000000 Z=0.48890000<BR id=yui_3_16_0_1_1445685892236_3229> -4: X=0.25000000 Y=0.98000000 Z=0.98890000<BR id=yui_3_16_0_1_1445685892236_3231> -4: X=0.02000000 Y=0.25000000 Z=0.73890000<BR id=yui_3_16_0_1_1445685892236_3233> -4: X=0.98000000 Y=0.75000000 Z=0.23890000<BR id=yui_3_16_0_1_1445685892236_3235>O 1 NPT= 781 R0=0.00010000 RMT= 1.71 Z: 8.0 <BR id=yui_3_16_0_1_1445685892236_3237>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR id=yui_3_16_0_1_1445685892236_3239> 0.0000000 1.0000000 0.0000000<BR id=yui_3_16_0_1_1445685892236_3241> 0.0000000 0.0000000 1.0000000<BR id=yui_3_16_0_1_1445685892236_3243>ATOM -5: X=0.48000000 Y=0.75000000 Z=0.76110000<BR id=yui_3_16_0_1_1445685892236_3245> MULT= 8 ISPLIT= 8<BR id=yui_3_16_0_1_1445685892236_3247> -5: X=0.52000000 Y=0.25000000 Z=0.26110000<BR id=yui_3_16_0_1_1445685892236_3249> -5: X=0.25000000 Y=0.48000000 Z=0.51110000<BR id=yui_3_16_0_1_1445685892236_3251> -5: X=0.75000000 Y=0.52000000 Z=0.01110000<BR id=yui_3_16_0_1_1445685892236_3253> -5: X=0.52000000 Y=0.75000000 Z=0.23890000<BR id=yui_3_16_0_1_1445685892236_3255> -5: X=0.48000000 Y=0.25000000 Z=0.73890000<BR id=yui_3_16_0_1_1445685892236_3257> -5: X=0.75000000 Y=0.48000000 Z=0.48890000<BR id=yui_3_16_0_1_1445685892236_3259> -5: X=0.25000000 Y=0.52000000 Z=0.98890000<BR id=yui_3_16_0_1_1445685892236_3261>O 2 NPT= 781 R0=0.00010000 RMT= 1.71 Z: 8.0 <BR id=yui_3_16_0_1_1445685892236_3263>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR id=yui_3_16_0_1_1445685892236_3265> 0.0000000 1.0000000 0.0000000<BR id=yui_3_16_0_1_1445685892236_3267> 0.0000000 0.0000000 1.0000000<BR id=yui_3_16_0_1_1445685892236_3269> 8 NUMBER OF SYMMETRY OPERATIONS<BR id=yui_3_16_0_1_1445685892236_3271> 1 0 0 0.00000000<BR id=yui_3_16_0_1_1445685892236_3273> 0 1 0 0.00000000<BR id=yui_3_16_0_1_1445685892236_3275> 0 0 1 0.00000000<BR id=yui_3_16_0_1_1445685892236_3277> 1<BR id=yui_3_16_0_1_1445685892236_3279>-1 0 0 0.00000000<BR id=yui_3_16_0_1_1445685892236_3281> 0-1 0 0.00000000<BR id=yui_3_16_0_1_1445685892236_3283> 0 0 1 0.50000000<BR id=yui_3_16_0_1_1445685892236_3285> 2<BR id=yui_3_16_0_1_1445685892236_3287> 0-1 0 0.00000000<BR id=yui_3_16_0_1_1445685892236_3289> 1 0 0 0.00000000<BR id=yui_3_16_0_1_1445685892236_3291> 0 0 1 0.75000000<BR id=yui_3_16_0_1_1445685892236_3293> 3<BR id=yui_3_16_0_1_1445685892236_3295> 0 1 0 0.00000000<BR id=yui_3_16_0_1_1445685892236_3297>-1 0 0 0.00000000<BR id=yui_3_16_0_1_1445685892236_3299> 0 0 1 0.25000000<BR id=yui_3_16_0_1_1445685892236_3301> 4<BR id=yui_3_16_0_1_1445685892236_3303>-1 0 0 0.00000000<BR id=yui_3_16_0_1_1445685892236_3305> 0 1 0 0.00000000<BR id=yui_3_16_0_1_1445685892236_3307> 0 0-1 0.00000000<BR id=yui_3_16_0_1_1445685892236_3309> 5<BR id=yui_3_16_0_1_1445685892236_3311> 1 0 0 0.00000000<BR id=yui_3_16_0_1_1445685892236_3313> 0-1 0 0.00000000<BR id=yui_3_16_0_1_1445685892236_3315> 0 0-1 0.50000000<BR id=yui_3_16_0_1_1445685892236_3317> 6<BR id=yui_3_16_0_1_1445685892236_3319> 0 1 0 0.00000000<BR id=yui_3_16_0_1_1445685892236_3321> 1 0 0 0.00000000<BR id=yui_3_16_0_1_1445685892236_3323> 0 0-1 0.25000000<BR id=yui_3_16_0_1_1445685892236_3325> 7<BR id=yui_3_16_0_1_1445685892236_3327> 0-1 0 0.00000000<BR id=yui_3_16_0_1_1445685892236_3329>-1 0 0 0.00000000<BR id=yui_3_16_0_1_1445685892236_3331> 0 0-1 0.75000000<BR 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 id=yui_3_16_0_1_1445685892236_3532 dir=ltr> 1 2 0 nmod, natorb, ipr<BR id=yui_3_16_0_1_1445685892236_3534>PRATT 1.0 BROYD/PRATT, mixing<BR id=yui_3_16_0_1_1445685892236_3536> 2 1 2 iatom nlorb, lorb<BR id=yui_3_16_0_1_1445685892236_3538> 3 1 2 iatom nlorb, lorb<BR id=yui_3_16_0_1_1445685892236_3540> 1 nsic 0..AFM, 1..SIC, 2..HFM<BR 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 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 id=yui_3_16_0_1_1445685892236_3546><BR 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 id=yui_3_16_0_1_1445685892236_3590> 2 number of atoms for which density matrix is calculated<BR id=yui_3_16_0_1_1445685892236_3592> 2 1 2 index of 1st atom, number of L's, L1<BR id=yui_3_16_0_1_1445685892236_3594> 3 1 2 index of 1st atom, number of L's, L1<BR 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></SPAN></P>
<DIV id=yui_3_16_0_1_1445685892236_2885> </DIV>
<DIV id=yui_3_16_0_1_1445685892236_2841>
<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>
<DIV></DIV></DIV>