[Pw_forum] SCF_ERROR

[SAHIDA KURESHI]

Dear Amir,

Change the 'ntyp = 3', you have three types of atom in your structure, namely, Al, Si and O.

Regards,


----- Original Message -----
From: "Amir Mehdi Mofrad (MU-Student)" <amzf5 at mail.missouri.edu>
To: "PWSCF Forum" <pw_forum at pwscf.org>
Sent: Friday, December 11, 2015 10:49:51 AM
Subject: [Pw_forum] SCF_ERROR



Dear all, 


I want to run an SCF calculation ( which I have done a lot before) but today I got the following error which I have never encountered. I put both the error and my input files. Any help would be thoroughly appreciated. 





Error: 




task # 0 
from read_cards : error # 7 
species Al in ATOMIC_POSITIONS is nonexistent 








Input File 





&CONTROL 
calculation = 'scf' , 
restart_mode = 'from_scratch' , 
wf_collect = .true. , 
outdir = './scratch' , 
wfcdir = './scratch' , 
pseudo_dir = '/global/espresso/pseudo' , 
prefix = 'SOD' , 
verbosity = 'high' , 
etot_conv_thr = 1e-5 , 
forc_conv_thr = 1e-4 , 
nstep = 50 , 
tstress = .true. , 
tprnfor = .true. , 

/ 

&SYSTEM 
ibrav = 0, 
nat = 36, 
ntyp = 2, 
ecutwfc = 50 , 
ecutrho = 200 , 

/ 

&ELECTRONS 
electron_maxstep = 100, 
conv_thr = 3e-8 , 
mixing_mode = 'plain' , 
mixing_beta = 0.7 , 
diagonalization = 'david' , 

/ 
CELL_PARAMETERS angstrom 
8.848 0.000 0.000 
0.000 8.848 0.000 
0.000 0.000 8.848 
ATOMIC_SPECIES 
Si 28.08600 Si.pw-mt_fhi.UPF 
O 15.99940 O.pw-mt_fhi.UPF 
Al 26.981539 Al.pw-mt_fhi.UPF 





ATOMIC_POSITIONS angstrom 
Si 2.21200 0.00000 4.42400 
Si 6.63600 0.00000 4.42400 
Si 4.42400 2.21200 0.00000 
Si 4.42400 6.63600 0.00000 
Si 0.00000 4.42400 2.21200 
Si 0.00000 4.42400 6.63600 
Al 2.21200 4.42400 0.00000 
Al 6.63600 4.42400 0.00000 
Al 0.00000 2.21200 4.42400 
Al 0.00000 6.63600 4.42400 
Al 4.42400 0.00000 2.21200 
Al 4.42400 0.00000 6.63600 
O 1.20864 3.83826 1.31835 
O 7.63936 5.00974 1.31835 
O 7.63936 3.83826 7.52965 
O 1.20864 5.00974 7.52965 
O 1.31835 1.20864 3.83826 
O 1.31835 7.63936 5.00974 
O 7.52965 7.63936 3.83826 
O 7.52965 1.20864 5.00974 
O 3.83826 1.31835 1.20864 
O 5.00974 1.31835 7.63936 
O 3.83826 7.52965 7.63936 
O 5.00974 7.52965 1.20864 
O 8.26226 5.63264 5.74235 
O 0.58574 3.21536 5.74235 
O 8.26226 3.21536 3.10565 
O 0.58574 5.63264 3.10565 
O 5.63264 5.74235 8.26226 
O 3.21536 5.74235 0.58574 
O 3.21536 3.10565 8.26226 
O 5.63264 3.10565 0.58574 
O 5.74235 8.26226 5.63264 
O 5.74235 0.58574 3.21536 
O 3.10565 8.26226 3.21536 
O 3.10565 0.58574 5.63264 
#Na 1.33074 1.33074 1.33074 
#Na 7.51726 7.51726 1.33074 
#Na 7.51726 1.33074 7.51726 
#Na 1.33074 7.51726 7.51726 
#Na 5.75474 5.75474 5.75474 
#Na 3.09326 3.09326 5.75474 
#Na 5.75474 3.09326 3.09326 
#Na 3.09326 5.75474 3.09326 

K_POINTS automatic 
4 4 4 1 1 1 






Best, 











Amir M. Mofrad 


University of Missouri 

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-- 
Sahida Kureshi
Ph.D. Candidate
Fuel Cell Research Lab. (FCReL)
School of Mechatronic Systems Engineering
Simon Fraser University
13450 102 Avenue, Surrey(BC)-V3T 0A3
CANADA