[Pw_forum] Error conflicting values for icorr

Thu Jun 29 14:03:06 CEST 2017

You are mixing LDA with GGA functionals. You should choose pseudopotentials
generated with same functionals.

With regards,

Prasenjit

On 29 June 2017 at 11:56, dkartik <dkartik at iitk.ac.in> wrote:

> Hello everyone
>
> I am getting an conflicting values for icorr while running the following
> code. As it was discussed in various pw forums we can get rid of this
> problem by using similar pseudo potentials for all atoms . But none of them
> helped. Any small hint or help is welcomed.
>
> Thanks
> Kartikeya Dixit
> Ph.D Candidate
> IIT Kanpur, India
>
> &control
> calculation='cp',
> restart_mode='from_scratch',
> nstep=100, iprint=20, isave=20,
> dt=2,
> ndr=100, ndw=101,
> dt= 2.0d0,
> pseudo_dir='/home/bmrl/qe-6.0/pseudo/',
> outdir='/home/bmrl/qe-6.0/tempdir/',
> /
> &system
> ibrav=1, celldm(1)=14, celldm(2)=14, celldm(3)=14,
> nat=199, ntyp=5, nbnd=256, nspin=1,
> ecutwfc=80.0, ecutrho=320.0,
> nr1b=16, nr2b=16, nr3b=16,
> qcutz=150., q2sigma=2.0, ecfixed=16.0,
> /
> &electrons
> electron_dynamics='damp', electron_damping=0.0000002,
> startingwfc='random', ampre=0.01,
> emass=700., emass_cutoff=3.,
> orthogonalization='ortho',ortho_eps=1.D-4,ortho_max=20
>
> /
> &ions
> ion_dynamics='none',
> ion_radius(1)=1.0, ion_radius(2)=1.0,
> /
> ATOMIC_SPECIES
> Si 28.08000 si_pbe_v1.uspp.F.UPF
> O 15.99000 o_pbe_v1.2.uspp.F.UPF
> Na 22.99000 na_lda_v1.5.uspp.F.UPF
> Ca 40.01000 ca_lda_v1.uspp.F.UPF
> P 30.9737 p_pbe_v1.5.uspp.F.UPF
> ATOMIC_POSITIONS angstrom
> Si 4.58900 5.79900 3.65300
> O 5.87000 6.77300 3.69900
> O 3.30800 4.82400 3.60700
> Si 12.66600 6.14700 13.28300
> O 11.33300 6.84800 13.85200
> O 14.00000 5.44600 12.71400
> Si 13.42100 6.69800 10.30200
> O 13.02500 5.21400 9.82100
> O 13.81800 8.18400 10.78300
> Si 12.83700 13.92200 6.94600
> O 13.10900 13.92200 8.53300
> O 12.56600 13.92200 5.35800
> Si 5.07400 1.78800 2.23300
> O 5.51200 0.23900 2.24600
> O 4.63500 3.33800 2.21900
> Si 13.66600 12.03300 13.04100
> O 13.77000 13.33800 12.10400
> O 13.56300 10.72700 13.97800
> Si 8.35900 9.14700 8.12400
> O 8.84900 7.67500 7.69500
> O 7.86800 10.62000 8.55400
> Si 10.93800 10.36000 7.39000
> O 10.83500 10.72600 5.82600
> O 11.04100 9.99300 8.95600
> Si 13.73500 2.84300 7.51400
> O 13.99200 4.19400 6.67700
> O 13.47800 1.49100 8.35200
> Si 1.21600 4.20800 2.31800
> O 0.79500 5.47800 1.42200
> O 1.63800 2.93800 3.21400
> Si 7.36900 6.08800 5.75300
> O 7.24200 4.51900 6.09300
> O 7.49600 7.65800 5.41400
> Si 11.45900 8.36500 2.26300
> O 10.71600 9.79200 2.21700
> O 12.20200 6.93600 2.30800
> Si 1.14200 8.52700 0.45500
> O 0.07200 9.64000 0.90900
> O 2.21300 7.41300 0.00000
> Si 2.69800 5.78500 13.85000
> O 4.28200 5.96200 13.62400
> O 1.11300 5.60700 14.07700
> Si 6.47400 7.12400 9.91200
> O 8.07000 7.06000 10.11700
> O 4.87700 7.18800 9.70700
> Si 5.91600 11.46300 7.85400
> O 5.97700 11.15400 9.43300
> O 5.85500 11.77300 6.27500
> Si 0.33400 5.58200 5.76500
> O 0.00000 4.44000 4.68100
> O 0.66900 6.72400 6.85100
> Si 2.14700 9.39000 4.25700
> O 1.41200 9.56300 2.83500
> O 2.88200 9.21800 5.68000
> Si 7.73200 1.29900 7.67700
> O 7.02200 0.00000 8.31000
> O 8.44300 2.59900 7.04500
> Si 6.01300 9.46600 3.64800
> O 6.97200 9.32900 2.36200
> O 5.05300 9.60200 4.93500
> Si 5.21400 3.34200 0.09400
> O 3.61800 3.55100 0.08700
> O 6.81100 3.13200 0.10200
> Si 13.82100 7.38800 0.89100
> O 13.85000 5.92700 0.21500
> O 13.79200 8.85000 1.56700
> Si 12.66300 6.43600 6.40500
> O 13.73700 6.18300 7.57700
> O 11.58800 6.68900 5.23100
> Si 8.98300 7.48300 0.68000
> O 9.27700 8.92900 0.03600
> O 8.68900 6.03600 1.32400
> Si 11.90000 3.62700 5.91500
> O 12.86800 3.35600 4.65700
> O 10.93200 3.89800 7.17300
> Si 3.31500 0.48700 11.07200
> O 4.72200 0.00000 11.68500
> O 1.90800 0.97300 10.45800
> Si 10.86800 9.80200 13.98600
> O 9.48400 10.62500 14.00000
> O 12.25300 8.97900 13.97300
> Si 2.59100 4.09500 9.39400
> O 1.03600 4.43100 9.64300
> O 4.14700 3.75900 9.14600
> Si 10.88300 13.25000 10.40500
> O 9.91300 13.99400 9.35800
> O 11.85400 12.50500 11.45300
> Si 5.51300 3.36600 11.96600
> O 6.02500 4.15800 10.66100
> O 4.99900 2.57300 13.27100
> Si 4.57400 1.39800 6.81700
> O 5.29500 -0.00100 6.47800
> O 3.85200 2.79800 7.15600
> Si 9.66300 13.42600 12.44600
> O 11.10300 14.00100 12.87600
> O 8.22100 12.85000 12.01500
> O 2.84900 1.46000 4.54500
> Na 1.43500 0.00000 4.87800
> Na 4.71700 0.59700 4.44100
> O 6.51300 6.30600 1.07600
> Na 4.49900 6.27200 1.50500
> Na 6.96300 8.01800 0.02100
> O 8.94100 4.63100 3.95500
> Na 10.50800 5.84900 3.40100
> Na 7.24400 5.18300 2.92600
> O 5.21800 8.46800 12.73700
> Na 6.52400 7.31800 13.84000
> Na 4.12900 9.67700 14.00000
> O 13.92300 10.84600 6.31100
> Na 14.08000 9.15300 5.14800
> Na 14.01200 10.32400 8.30200
> O 12.67900 3.73200 1.06100
> Na 11.06500 4.47200 0.01500
> Na 13.24700 1.92100 0.26000
> O 0.38100 11.49700 2.74500
> Na -0.00300 12.98400 4.11800
> Na -0.02400 12.19000 0.84800
> O 12.69500 11.54900 -0.02700
> Na 14.00500 11.61100 1.56200
> Na 11.47100 9.90200 0.15500
> O 12.93100 2.42300 10.52600
> Na 12.76800 0.37300 10.40500
> Na 11.41800 3.29900 9.43600
> O 5.97200 12.60400 13.98600
> Na 7.56400 13.91100 13.98500
> Na 4.20800 13.66800 13.99400
> O 2.38100 11.65800 3.62200
> Na 4.41800 11.34600 3.65700
> Na 1.81200 12.67600 5.31900
> O 7.41900 0.69600 3.78200
> Na 7.09000 2.53200 2.90600
> Na 9.34400 0.08000 3.38600
> O 10.08900 8.68600 6.19400
> Na 9.54700 7.42500 4.65700
> Na 12.12700 8.98200 6.15400
> O 1.43000 7.49600 12.22400
> Na -0.03100 6.04300 12.24900
> Na 0.55000 9.35700 12.29000
> O 10.32100 2.31300 2.30900
> Na 10.03900 4.31100 1.89200
> Na 9.85500 1.19000 0.64600
> O 5.31600 14.02400 9.45400
> Na 4.23600 12.35700 8.90800
> Na 7.18700 13.94500 8.59500
> O 9.80100 12.20400 7.08500
> Na 7.75000 12.38400 7.15600
> Na 10.65700 14.07800 7.09300
> Ca 4.56100 5.52000 6.16700
> O 4.66800 6.49000 5.94800
> Ca 0.70900 6.22500 3.60700
> O 1.06200 7.16000 3.61700
> Ca 9.02700 4.81900 8.04500
> O 8.56900 4.91300 8.92900
> Ca 0.91200 2.61900 0.52500
> O 1.39500 3.45100 0.25100
> Ca 3.26800 8.04200 1.89400
> O 3.86200 8.44900 2.58800
> Ca 12.52200 11.95200 3.31400
> O 12.50600 11.17900 3.94800
> Ca 7.04800 1.53600 11.50100
> O 6.93600 0.77700 10.86000
> Ca 10.15100 2.02800 11.09500
> O 10.09500 1.10600 10.71000
> Ca 5.94800 8.21800 7.89200
> O 5.93100 8.02500 6.91100
> Ca 10.65300 6.06200 9.08800
> O 10.79700 7.05200 9.07700
> Ca 9.10300 12.01900 9.98700
> O 8.71400 11.23900 10.47900
> Ca 1.74100 4.74200 12.15400
> O 2.40200 3.99300 12.18400
> Ca 4.85400 13.87100 2.33500
> O 3.86900 13.78100 2.48000
> Ca 6.61900 13.41200 4.14000
> O 6.86100 12.45900 4.32300
> Ca 0.71800 8.01100 8.91000
> O 1.59700 8.47800 9.00900
> Ca 13.04600 0.87400 6.23000
> O 12.65200 1.16200 5.35700
> Ca 2.03400 12.31700 9.63700
> O 1.48600 11.82800 10.31600
> Ca 10.80200 -0.01300 6.77900
> O 10.81900 0.03400 5.78000
> Ca 3.39300 7.00500 7.80800
> O 2.85800 7.65300 7.26700
> O 3.06000 13.09700 0.29000
> O 3.52100 11.84900 0.81000
> O 2.16500 12.25300 1.01600
> O 2.14800 13.66100 0.27400
> O 3.50300 13.25700 0.06800
> O 2.56500 12.60400 0.70600
> P 2.77000 11.70100 1.12100
> O 2.62500 11.00400 1.53700
> P 3.66600 12.54600 0.39600
> O 4.41500 12.69300 0.08500
> P 2.71000 13.30100 0.29100
> O 2.44500 14.02300 -0.01000
> P 2.31000 12.95000 0.60100
> O 1.70500 13.50100 0.49600
>
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-- 
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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