[Pw_forum] VC-RELAX not converged
Mofrad, Amir Mehdi (MU-Student)
amzf5 at mail.missouri.edu
Tue Jul 19 15:31:18 CEST 2016
Thank you for your reply.
Best,
Amir M. Mofrad
Graduate Research Assistant
Chemical Engineering Department
University of Missouri
________________________________
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Máximo Ramírez <aquiles011 at gmail.com>
Sent: Monday, July 18, 2016 10:54:19 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] VC-RELAX not converged
Hello Amir,
You can try the following:
Use more denser k-points
Grater value for nstep and electron_maxstep
Also you can use lesser value for mixing_beta
El 18/07/16 a las 11:40, Mofrad, Amir Mehdi (MU-Student) escribió:
Dear all,
I want to do a cell optimization but I keep getting the same error:
task # 2
from ggen : error # 4
g-vectors missing !
Here is my input file in case you might need to take a look at:
&CONTROL
calculation = 'vc-relax' ,
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 = 42,
ntyp = 4,
ecutwfc = 35 ,
ecutrho = 350 ,
/
&ELECTRONS
electron_maxstep = 100,
conv_thr = 3e-8 ,
mixing_mode = 'plain' ,
mixing_beta = 0.7 ,
diagonalization = 'david' ,
/
&IONS
ion_dynamics = 'bfgs' ,
trust_radius_ini = 0.5 ,
/
&CELL
cell_dynamics = 'bfgs',
/
CELL_PARAMETERS bohr
16.720296750 0.000000000 0.000000000
0.000000000 16.720296750 0.000000000
0.000000000 0.000000000 16.720296750
ATOMIC_SPECIES
Si 28.08600 Si.pbe-n-rrkjus_psl.0.1.UPF
O 15.99940 O.pbe-n-rrkjus_psl.0.1.UPF
Al 26.981539 Al.pbe-n-rrkjus_psl.0.1.UPF
Na 22.989769 Na.pbe-sp-van_ak.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
K_POINTS automatic
2 2 2 1 1 1
Any help would be thoroughly appreciated.
Best,
Amir M. Mofrad
Graduate Research Assistant
Chemical Engineering Department
University of Missouri
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Máximo Ramírez
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