USPEX is not generating second generation after first.

92 views
Skip to first unread message

Ameeya Bhusan Sahoo

unread,
Nov 24, 2022, 5:41:46 AM11/24/22
to USPEX
Dear USPEX users and Developers,

I am running Uspex example 7 (2d surface of Si ) using VASP code but after first generation it stops. There is no message like USPEX_IS_DONE or Still_Running. What could be the mistake I am doing?

After running Command USPEX -r The following is the message from USPEX :

*********************************************************
*                                                       *
  _|    _|     _|_|_|   _|_|_|     _|_|_|_|   _|      _|
  _|    _|   _|         _|    _|   _|           _|  _|  
  _|    _|     _|_|     _|_|_|     _|_|_|         _|    
  _|    _|         _|   _|         _|           _|  _|  
    _|_|     _|_|_|     _|         _|_|_|_|   _|      _|
*                                                       *
** USPEX v10.5.0                         Oganov's Lab! **
*********************************************************
 
Structure 1 built ( Z = 4 ) with symmetry: 17 (P21/b11)
Structure 2 built ( Z = 4 ) with symmetry: 8 (P211)
Structure 3 built ( Z = 4 ) with symmetry: 14 (P2/m11)
Structure 4 built ( Z = 3 ) with symmetry: 6 (P112/m)
Structure 5 built ( Z = 3 ) with symmetry: 8 (P211)
Structure 6 built ( Z = 4 ) with symmetry: 15 (P21/m11)
Structure 7 built ( Z = 3 ) with symmetry: 3 (P112)
Structure 8 built ( Z = 4 ) with symmetry: 15 (P21/m11)
Structure 9 built ( Z = 4 ) with symmetry: 3 (P112)
Structure 10 built ( Z = 4 ) with symmetry: 4 (P11m)
Structure 11 built ( Z = 3 ) with symmetry: 4 (P11m)
Structure 12 built ( Z = 2 ) with symmetry: 14 (P2/m11)
Structure 13 built ( Z = 4 ) with symmetry: 5 (P11a)
Structure 14 built ( Z = 4 ) with symmetry: 4 (P11m)
Structure 15 built ( Z = 3 ) with symmetry: 14 (P2/m11)
Structure 16 built ( Z = 4 ) with symmetry: 15 (P21/m11)
Structure 17 built ( Z = 4 ) with symmetry: 8 (P211)
Structure 18 built ( Z = 3 ) with symmetry: 10 (C211)
Structure 19 built ( Z = 4 ) with symmetry: 3 (P112)
Structure 20 built ( Z = 3 ) with symmetry: 6 (P112/m)
 
Read Seeds ...
 
Individual : 1 -- JobID :16463

Individual : 2 -- JobID :16464

Individual : 3 -- JobID :16465

Individual : 4 -- JobID :16466

Individual : 5 -- JobID :16467

Individual : 6 -- JobID :16468

Individual : 7 -- JobID :16469

Individual : 8 -- JobID :16470

Individual : 9 -- JobID :16471

Individual : 10 -- JobID :16472

Individual : 11 -- JobID :16473

Individual : 12 -- JobID :16474

Individual : 13 -- JobID :16475

Individual : 14 -- JobID :16476

Individual : 15 -- JobID :16477

Individual : 16 -- JobID :16478

Kernel Godwin Enriquez

unread,
Oct 4, 2025, 1:58:51 AMOct 4
to USPEX
Dear USPEX users and Developers,

Hi Ameeya. Although I am doing EX33- QE, may I ask if you have solved this problem? Browsing through other conversations, they said that USPEX should be run again; like looping it using bash scripts. Was this your solution too?  I was having the error below if I do that. 

----------------------ERROR LOG-------------------------
...........
Structure1 step1 at CalcFold1
JobID=32366
Error using *
Inner matrix dimensions must agree.
Error in Read_QE_Structure (line 13)
Error in Read_Structure
Error in Reading (line 43) 
Error in ReadJobs (line 27)
Error in LocalRelaxation (line 52)
Error in EA_300 (line 13)
Error in Start (line 64)
Error in USPEX (line 39)  
MATLAB:innerdim

-----------------------------------------------------------------  

Moreover, even if the first generation relaxation calculation was finished, I have observed that results1/generation1 do not have any files inside it. Help is highly appreciated. Thanks.
Reply all
Reply to author
Forward
0 new messages