[Wien] How to select the appropriate nband in hybrid functionals calculations

Abo; Gavin Sky gsabo at crimson.ua.edu
Sat May 15 08:56:09 CEST 2021 

Not sure if it is related, but the updates list at [1] under VERSION_17.1: 30.6.2017 mentions an improvement or fix related to the hf stop message:


SRC_hf: hf.f "stop message" only for myid=0


In your email below, if the directory is correct in that you are using WIEN2k 14 (14.1 or 14.2), you may want to consider trying the latest WIENk2k 21.1 version since in the updates list it shows several changes have been made to the hf code since version 14.


Similar to the discussion at [2], I'm not sure if you can use a mpi parallel hf calculation with a reduced k mesh of only 1 k-point (nx=ny=nz=1).  You may want to try rerunning the calculation with more k-points for the reduced k mesh to see if that maybe resolves the problem.

[1] http://susi.theochem.tuwien.ac.at/reg_user/updates<http://susi.theochem.tuwien.ac.at/reg_user/updates/>/
[2] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2021-April/031612.html

On 5/15/2021 12:00 AM, Yifan Ding wrote:

I opened the file output.log, and there was only one line in it:

>   stop error

On 5/14/2021 9:31 AM, Yifan Ding wrote:
Dear Wien2k developers，

When I tried to do hybrid functional calculation (YS-PBE0) on h-BN monolayer which was set a 4*4*1 supercell including 30 B atoms and 34 N atoms， all calculated attempts went wrong in the first loop.

The following content comes from case.dayfile：
>   lcore       (04:48:28) 0.546u 0.788s 0:01.66 79.5%  0+0k 0+0io 2pf+0w
>   hf      -redklist -p -c     (04:48:30) running HF in parallel mode
**  HF crashed!
0.159u 0.253s 0:06.88 5.8%      0+0k 0+40io 0pf+0w
error: command   /public/software/wien2k/WIEN2k_14/hfcpara -c hf.def   failed

>   stop error

I searched past mailing lists and found that there are few questions about hybrid functional errors, and several questions and answers about hybrid functional errors can't solve my problems. I put my calculation steps below， and any comments would be highly appreciated. Thanks in advance!

1. Initialization
[yurc at node71 bigc-tahybridtest1]$ init_hf_lapw
       Insulator, EF-inconsistency corrected
:GAP  :    0.1301 Ry =     1.769 eV   (provided you have a proper k-mesh)
         Bandranges (emin - emax) and occupancy:
:BAN00120: 120   -0.462509   -0.403568  2.00000000
:BAN00121: 121   -0.403194   -0.379922  2.00000000
:BAN00122: 122   -0.403039   -0.378604  2.00000000
:BAN00123: 123   -0.393649   -0.368830  2.00000000
:BAN00124: 124   -0.391842   -0.367239  2.00000000
:BAN00125: 125   -0.388449   -0.357020  2.00000000
:BAN00126: 126   -0.388279   -0.353847  2.00000000
:BAN00127: 127   -0.388042   -0.333360  2.00000000
:BAN00128: 128   -0.387867   -0.326951  2.00000000
:BAN00129: 129   -0.129916   -0.120609  2.00000000
:BAN00130: 130   -0.128004   -0.113769  2.00000000
:BAN00131: 131    0.016334    0.034382  0.00000000
:BAN00132: 132    0.016486    0.034448  0.00000000
:BAN00133: 133    0.038904    0.046957  0.00000000
:BAN00134: 134    0.039002    0.047860  0.00000000
:BAN00135: 135    0.041063    0.051186  0.00000000
        Energy to separate low and high energystates:   -1.10359


:NOE  : NUMBER OF ELECTRONS          = 260.000

You must set NBAND to at least  NB_occ + 1  and you have 260.00 electrons
edit bigc-tahybridtest1.inhf ...
PS: For very accurate calc. and large NBAND you may have to increase EMAX in bigc-tahybridtest1.in1 by hand

Prepare k-mesh for HF. Use identical mesh and shift for IBZ and FBZ
Do you want to use a REDUCED k-mesh for HF (saving cpu-time) (Y/n) ?
Y
 This script runs   x kgen   twice and generates equivalent meshes in the
 IBZ and FBZ.



KGEN ENDS
KGEN ENDS
How many k-points in full BZ?
If you type 0 you can give 3 numbers for nx,ny,nz
10
           2  symmetry operations without inversion
 inversion added (non-spinpolarized non-so calculation)
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.383   0.383   0.083   3.586   3.586   0.778
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
           5  k-points generated, ndiv=           3           3           1
KGEN ENDS
0.000u 0.012s 0:00.06 16.6% 0+0k 0+0io 0pf+0w
           1  symmetry operations without inversion
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.383   0.383   0.083   3.586   3.586   0.778
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
           9  k-points generated, ndiv=           3           3           1
KGEN ENDS
0.000u 0.003s 0:00.04 0.0% 0+0k 0+0io 0pf+0w
Give nx,ny,nz for the reduced mesh
nx=?
1
ny=?
1
nz=?
1
           1  symmetry operations without inversion
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.383   0.383   0.083   0.000   0.000   0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
           1  k-points generated, ndiv=           1           1           1
KGEN ENDS
0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
 Now you can use      run_lapw -hf -redklist ...
bigc-tahybridtest1.in0_grr and bigc-tahybridtest1.inhf and hf-kmesh prepared
Now do the hybrid calculation:   run_lapw -hf -redklist ...
[yurc at node71 bigc-tahybridtest1]$

The content of the file case.inhf is as follows:
case.inhf
0.25         alpha
T            screened (T) or unscreened (F)
0.165        lambda
136          nband
6            gmax
3            lmaxe
3            lmaxv
1d-3         tolu

2. SCF calculations
The command I used when submitting the calculation is "run_lapw -hf -redklist -ec 0.6 -p -i 999 > output.log".

3. error information
I tried many times to calculate and modify the parameters. Every time, the error appears in first cycle in Hf calculation. The following is the file with error message:
-rw-r--r-- 1 yurc users 61 May 13 04:48 hf.error
-rw-r--r-- 1 yurc users 12 May 13 04:48 hf_5.error
-rw-r--r-- 1 yurc users 12 May 13 04:48 hf_4.error
-rw-r--r-- 1 yurc users 12 May 13 04:48 hf_3.error
-rw-r--r-- 1 yurc users 12 May 13 04:48 hf_2.error
-rw-r--r-- 1 yurc users 12 May 13 04:48 hf_1.error

The content of hf.error is:
**  Error in Parallel HF
**  testerror: Error in Parallel HF

And the content of file from hf_1.error to hf_5.error is:
error in hf

Thank you again for reading my question. Any suggestions are welcome！

Yifan Ding

Institute of Physics, Chinese Academy of Science (CAS)
Address: No.8 Zhongguancun South 3rd Street, Haidian District, Beijing
100190 China
E-mail: yfding at iphy.ac.cn<mailto:yfding at iphy.ac.cn>
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