Dear yin limesh of k-point not goodit maybe betterK_POINTSautomatic 2 8 10
1 1 1
On Thursday, May 7, 2015 6:07 PM, "[email protected]"
<[email protected]> wrote:
#yiv1706394759 body {line-height:1.5;}#yiv1706394759 p
{margin-top:0px;margin-bottom:0px;}#yiv1706394759 body {font-family:'Segoe
UI';color:rgb(0, 0, 0);line-height:1.5;}DearQE developers,Iam a beginner in
first-principle calculation. And thank you for your kindanswer concerning the
symmetry in phonon calculation when ibrav=-12. Iam trying to calculate phonon
of an amino acid-Argenine. I downloaded the latticeinformation from a website
and imported those coordinates into the input fileof pw.x. First I run a ‘scf’
calculationon 7 CPUs using parallel version of pw.x. And I run the ph.x to
calculation thephonons. However, I always got bad termination (“STOP 1”) of
ph.x. After 100iterations, it seems still not to reach convergence. I have
tried to reduce themixing_beta in input file of pw.x from 0.7 to 0.3. It didn’t
work. Could youhelp me to solve this problem? Thankyou very much! Inputfor
pw.x:
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
&CONTROL title ='data_7107445-arginine' ,
calculation = 'scf' , outdir ='/home/calc/pwscf_calc' ,
wfcdir ='/home/calc/pwscf_calc' ,
pseudo_dir ='/home/calc/espresso-5.1.1/pseudo/' , prefix
='data_7107445-arginine' , / &SYSTEM ibrav = -12,
celldm(1) = 18.437112, celldm(2) = 1.64229,
celldm(3) = 0.571978, celldm(5) =
-0.1391731, nat = 52, ntyp =
4, ecutwfc = 40 , ecutrho = 400 ,
/ &ELECTRONS mixing_beta=0.3, diagonalization='david',
conv_thr=1.0d-8, / ATOMIC_SPECIES H 1.00794 H.pbe-rrkjus.UPF C
12.01070 C.pbe-rrkjus.UPF N 14.00670 N.pbe-rrkjus.UPF O 15.99940
O.pbe-rrkjus.UPF ATOMIC_POSITIONSalat O 0.006300000 0.868200000
-0.013020000 O 0.227050000 0.848140000 0.009000000 C
0.113660000 0.830180000 0.075430000 N -0.033250000
0.760590000 0.333950000 H -0.054180000 0.815120000
0.399610000 H -0.037610000 0.717490000 0.457260000 H
0.174350000 0.773830000 0.406070000 C 0.106340000
0.762260000 0.263410000 H 0.213720000 0.684400000
0.060870000 H 0.164840000 0.638380000 0.288880000 C
0.137820000 0.678170000 0.157380000 H -0.057580000
0.626040000 0.098650000 H -0.031440000 0.691400000
-0.106990000 C 0.009770000 0.646120000 -0.002820000 C
0.050230000 0.574960000 -0.158890000 H 0.112570000
0.595930000 -0.268380000 H 0.097240000 0.531350000
-0.055010000 N -0.075080000 0.540090000 -0.301670000 H
-0.166460000 0.552870000 -0.257220000 C -0.064600000
0.493230000 -0.493500000 N 0.058320000 0.475550000
-0.553220000 H 0.142080000 0.497130000 -0.455420000 H
0.065820000 0.440830000 -0.695370000 N -0.177240000
0.464120000 -0.625370000 H -0.268580000 0.477200000
-0.581240000 H -0.169570000 0.429410000 -0.767470000 O
0.463600000 -0.043890000 0.555130000 O 0.676180000
-0.009900000 0.529510000 C 0.549490000 -0.001970000
0.458450000 N 0.351640000 0.045210000 0.173950000 H
0.337800000 -0.009980000 0.098730000 H 0.317190000
0.088270000 0.055990000 H 0.551850000 0.048920000
0.119150000 C 0.499980000 0.058530000 0.254810000 H
0.616920000 0.152610000 0.434850000 H 0.513740000
0.185840000 0.206620000 C 0.523500000 0.147600000
0.345010000 H 0.326790000 0.177670000 0.413310000 H
0.412360000 0.124580000 0.626920000 C 0.417650000
0.169790000 0.510300000 C 0.461390000 0.250030000
0.645100000 H 0.550340000 0.241340000 0.747570000 H
0.470870000 0.294590000 0.528260000 N 0.356090000
0.273940000 0.797270000 H 0.266500000 0.245270000
0.778340000 C 0.384690000 0.331760000 0.966840000 N
0.285130000 0.362190000 1.078710000 H 0.189970000
0.342050000 1.036490000 H 0.306350000 0.404930000
1.204040000 N 0.512780000 0.359050000 1.024210000 H
0.586910000 0.336560000 0.941400000 H 0.533710000
0.401790000 1.149600000 K_POINTSautomatic 4 1 4 1 1 1
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Inputfor ph.x:
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
normalmodes for 7107445-arginine &inputph prefix='data_7107445-arginine',
epsil=.true., fildyn='dmat.arginine', tr2_ph=1.0d-14,
outdir='/home/calc/pwscf_calc' / 0.00.0 0.0
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Yin Li
Department of Biophysics,Medical School, University of Pecs,
No.12 Szigeti Street, Pecs, H-7624, HUNGARY
Phone: +36-72-535271/35271
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