[Pw_forum] SCF_ERROR

Fri Dec 11 19:54:32 CET 2015

Oh yeah, totally forgot that part. Thanks 

Amir M. Mofrad
University of Missouri

________________________________________
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of SAHIDA KURESHI <skureshi at sfu.ca>
Sent: Friday, December 11, 2015 12:53 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] SCF_ERROR

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
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