[Wien] Error in nlvdw
shamik chakrabarti
shamik15041981 at gmail.com
Sun Feb 16 16:50:36 CET 2020
Dear Sir,
I am replying to each of queries as below;
On Sun, 16 Feb 2020 at 20:35, Laurence Marks <laurence.marks at gmail.com>
wrote:
> It is probably impossible for anyone to help you with so little
> information, beyond guesses which may be wrong.
>
> 1) What information (errors) are in *.error, *.outputnlvdw, *.dayfile,
> :log ?
>
* in .error file;*
Error in NLVDW
in *.outputnlvdw*
kernel type = 1 (M. Dion et al., PRL 92, 246401 (2004))
parameter Z_ab of kernel = -1.88700000
gmax = 25.0
density cutoff rhoc = 0.300E+00
the NL-vdW potential is calculated with gmax_pot = 10.0
n_max, m_max, p_max = 101 101 101
ifft1, ifft2, ifft3 (for proc myid 0) = 203 203 203
ifft1*ifft2*ifft3 (for proc myid 0) = 8365427
Number of G-vectors (for proc myid 0) = 3099627
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% %
% You are using vdW-DF, which was implemented by the Thonhauser group. %
% Please cite the following two papers that made this development %
% possible and the two reviews that describe the various versions: %
% %
% T. Thonhauser et al., PRL 115, 136402 (2015). %
% T. Thonhauser et al., PRB 76, 125112 (2007). %
% K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
% D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
% %
% %
% If you are calculating the stress with vdW-DF, please also cite: %
% %
% R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). %
% %
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
parameters of the kernel table:
Nq = 30, lambda = 0.111292E+01, q(1) = 0.100000E-04, q_cut = 0.100000E+02
Nr_points = 2000, r_max = 100.0
q_mesh =
0.00001000 0.05312929 0.11224701 0.17804050
0.25126365 0.33275542 0.42344952 0.52438515
0.63671875 0.76173753 0.90087384 1.05572188
1.22805595 1.41985071 1.63330352 1.87086022
2.13524270 2.42948008 2.75694394 3.12138629
3.52698255 3.97838044 4.48075151 5.03985262
5.66208887 6.35459089 7.12529230 7.98302412
8.93761444 10.00000000
* case.dayfile*:
start (Sun Feb 16 20:49:03 IST 2020) with nlvdw (40/99 to go)
> nlvdw (20:49:03) 111.6u 0.8s 2:47.73 67.0% 0+0k 95536+32io 24pf+0w
error: command /usr/local/Wien2k/nlvdw nlvdw.def failed
> stop error
in *.log file*.
Sun Feb 16 11:53:50 IST 2020>; (x_lapw) nn -f setrmt
Sun Feb 16 11:54:07 IST 2020>; (x) nn -up
Sun Feb 16 11:54:23 IST 2020>; (x) sgroup -up
Sun Feb 16 11:54:34 IST 2020>; (x) symmetry -up
Sun Feb 16 11:54:52 IST 2020>; (x) lstart -up
Sun Feb 16 11:55:32 IST 2020>; (x) kgen
Sun Feb 16 11:55:38 IST 2020>; (x) kgen -up
Sun Feb 16 11:55:47 IST 2020>; (x) dstart
Sun Feb 16 11:56:29 IST 2020>; (x) dstart -up
Sun Feb 16 11:56:58 IST 2020>; (x) dstart -dn
Sun Feb 16 12:00:37 IST 2020>; (x) optimize -up
Sun Feb 16 12:02:05 IST 2020>; (x) dstart -super -p
Sun Feb 16 12:02:24 IST 2020>; (x) dstart -super -up -p
Sun Feb 16 12:02:50 IST 2020>; (x) dstart -super -dn -p
Sun Feb 16 12:03:11 IST 2020>; (x) dstart -p -super
Sun Feb 16 12:03:31 IST 2020>; (x) clmaddsub
Sun Feb 16 12:03:33 IST 2020>; (x) dstart -up -p -super
Sun Feb 16 12:03:52 IST 2020>; (x) clmaddsub -up
Sun Feb 16 12:03:53 IST 2020>; (x) dstart -dn -p -super
Sun Feb 16 12:04:17 IST 2020>; (x) clmaddsub -dn
>; (runsp_lapw) options: -nlvdw -ec 0.0001
Sun Feb 16 12:04:19 IST 2020>; (x) nlvdw
Sun Feb 16 20:44:14 IST 2020>; (x) dstart -super -p
Sun Feb 16 20:45:03 IST 2020>; (x) dstart -super -up -p
Sun Feb 16 20:45:51 IST 2020>; (x) dstart -super -dn -p
Sun Feb 16 20:46:40 IST 2020>; (x) dstart -p -super
Sun Feb 16 20:47:19 IST 2020>; (x) clmaddsub
Sun Feb 16 20:47:22 IST 2020>; (x) dstart -up -p -super
Sun Feb 16 20:48:08 IST 2020>; (x) clmaddsub -up
Sun Feb 16 20:48:11 IST 2020>; (x) dstart -dn -p -super
Sun Feb 16 20:48:59 IST 2020>; (x) clmaddsub -dn
>; (runsp_lapw) options: -nlvdw -ec 0.0001
Sun Feb 16 20:49:03 IST 2020>; (x) nlvdw
> 2) What omp are you using? What mpi?
>
OPENMP 201511 and Open MPI: 3.1.2 are used
> 3) What is the FFT size you are using, how much memory do you have?
>
I am using 8 Gb Ram & I don't know how to check FFT size.
>
> A guess; the FFT size is too large for your memory.
>
with regards,
>
> On Sun, Feb 16, 2020 at 1:07 AM shamik chakrabarti <
> shamik15041981 at gmail.com> wrote:
>
>> Dear Wien2k users,
>>
>> I was trying to simulate structural optimization
>> of an Li-Sn alloy using nlvdw functional *rev-vdW-DF2. *I have
>> successfully used this functional for other simple structures like SnS2. However,
>> I have encountered an error in the first cycle as "Error in NLVDW" this
>> time. I have attached the struct file herewith this mail.
>>
>> Looking forward to hearing from you. However, if any other information is
>> required, please let me know. Thanks in advance.
>>
>> with regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>>
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>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> Corrosion in 4D: www.numis.northwestern.edu/MURI
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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