[Pw_forum] Error conflicting values for icorr

Thu Jun 29 11:56:54 CEST 2017

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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