<div dir="auto"><div dir="auto">Thanks Dr. Tran</div><div dir="auto"><br></div><div dir="auto">Regards</div><div dir="auto">Bhamu</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, May 18, 2019, 2:11 PM <<a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
<br>
I can reproduce this problem for LiH, which strangely occurs<br>
only with PBESOl. We will look into this problem. Meanwhile,<br>
do init_lapw with PBE and then replace XC_PBE by XC_PBESOL<br>
in case.in0 before run_lapw.<br>
<br>
F. Tran<br>
<br>
On Saturday 2019-05-18 10:12, Dr. K. C. Bhamu wrote:<br>
<br>
>Date: Sat, 18 May 2019 10:12:58<br>
>From: Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank" rel="noreferrer">kcbhamu85@gmail.com</a>><br>
>Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a>><br>
>To: A Mailing list for WIEN2k users <<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a>><br>
>Subject: [Wien] PBESol is not generating atomic configuration for Li<br>
><br>
>Dear Wien2k users,<br>
><br>
>I am initializing a case containing Li and H.<br>
>The initialization and scf goes well for GGA/LDA/PBE but for PBESol I am not getting any atomic configuration and it is empty on terminal.<br>
>The error is<br>
>Atomic configuration for atom: Li2 Z= 3.00<br>
> >>> nothing is written here!! while in case of other approaches atomic configuration is written for 1s and 2s states<br>
><br>
>ERROR !!! nstop,iter,tets,test 362 4 9.999999974752427E-007<br>
>You have to change your atomic configuration in pbe.inst<br>
> atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS<br>
> atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS<br>
>> inputfiles prepared (13:39:37) <br>
> inputfiles prepared<br>
> next is kgen<br>
> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)<br>
> length of reciprocal lattice vectors: 0.827 0.827 0.827 10.000 10.000 10.000<br>
> Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)<br>
> 35 k-points generated, ndiv= 10 10 10<br>
>KGEN ENDS<br>
> next is dstart<br>
>> dstart -p (13:39:37) running dstart in single mode<br>
>forrtl: severe (24): end-of-file during read, unit 81, file /home/kcbhamu/pbe/pbe.rsp<br>
>Image PC Routine Line Source <br>
>dstart 00000000004232C7 Unknown Unknown Unknown<br>
>dstart 0000000000444603 Unknown Unknown Unknown<br>
>dstart 000000000040B1EB init_ 158 init.F<br>
>dstart 00000000004096CB MAIN__ 19 dstart.F<br>
>dstart 0000000000402FDE Unknown Unknown Unknown<br>
>libc.so.6 00001510F641CB97 Unknown Unknown Unknown<br>
>dstart 0000000000402EEA Unknown Unknown Unknown<br>
>0.0u 0.0s 0:00.06 16.6% 0+0k 96+24io 0pf+0w<br>
>error: command /home/kcbhamu/soft/WIEN2k_18.2/dstartpara dstart.def failed<br>
> n stop error n<br>
><br>
><br>
>Any hint or help will be appreciated.<br>
><br>
><br>
>regards<br>
>Bhamu<br>
><br>
><br>
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</blockquote></div>