Hi Ge, Thanks for letting know about the mistake. Here is my input and output file, still it is showing the same error. I made a new input file, then I did the calculations. Still itis showing the same error. I have attached the files. Please have a look.
Regards, Manu On Mon, Nov 10, 2014 at 10:10 AM, xiaochuan Ge <[email protected]> wrote: > Dear Manu, > I think Paolo is right. You have to make two changes in your input for > bands.x: > 1. Make sure that prefix is consistent with your scf calculaiton, > 2. Make sure that outdir is consistent with your scf calculation. > I correct these two mistakes in your input, and I can get the code run > correctly. > > =================== > Dr. Xiaochuan Ge (Giovanni) > Center for Functional Nanomaterials > Brookhaven national laboratory > =================== > > On 10 November 2014 08:41, Paolo Giannozzi <[email protected]> > wrote: > >> "prefix" must be the same in the scf and in the "bands" run >> >> P. >> >> On Sun, 2014-11-09 at 18:02 -0500, Manu Hegde wrote: >> > HI Ge, >> > >> > >> > Here is my input file and Kpoints. Still it is showing the same error. >> > >> > >> > &CONTROL >> > calculation = 'scf' , >> > restart_mode = 'from_scratch' , >> > outdir = '/home/manu/espresso-5.1/bin/GaO_K/' , >> > pseudo_dir = '/home/manu/espresso-5.1/pseudo/' , >> > prefix = 'gafewband' , >> > verbosity = 'default' , >> > / >> > &SYSTEM >> > ibrav = 13, >> > A = 12.208 , >> > B = 3.031 , >> > C = 5.751 , >> > cosAB = 0 , >> > cosAC = -0.23 , >> > cosBC = 0 , >> > nat = 20, >> > ntyp = 2, >> > ecutwfc = 70 , >> > ecutrho = 800 , >> > nbnd = 90, >> > occupations = 'smearing' , >> > degauss = 0.001 , >> > smearing = 'gaussian' , >> > / >> > &ELECTRONS >> > electron_maxstep = 200, >> > conv_thr = 5.D-10 , >> > startingpot = 'file' , >> > startingwfc = 'atomic' , >> > mixing_mode = 'TF' , >> > mixing_beta = 0.4 , >> > mixing_ndim = 10, >> > diagonalization = 'david' , >> > / >> > ATOMIC_SPECIES >> > Ga 69.72300 Ga.pbe-n-van.UPF >> > O 15.99400 O.pbe-van_ak.UPF >> > ATOMIC_POSITIONS crystal >> > Ga 0.909000000 1.000000000 0.205000000 1 1 1 >> > Ga 0.841000000 0.500000000 0.685000000 1 1 1 >> > Ga 0.659000000 1.000000000 0.315000000 1 1 1 >> > Ga 0.591000000 0.500000000 0.795000000 1 1 1 >> > Ga 0.409000000 0.500000000 0.205000000 1 1 1 >> > Ga 0.341000000 1.000000000 0.685000000 1 1 1 >> > Ga 0.159000000 0.500000000 0.315000000 1 1 1 >> > Ga 0.091000000 1.000000000 0.795000000 1 1 1 >> > O 0.996000000 0.500000000 0.253000000 1 1 1 >> > O 0.827000000 1.000000000 0.439000000 1 1 1 >> > O 0.834000000 1.000000000 0.891000000 1 1 1 >> > O 0.673000000 0.500000000 0.561000000 1 1 1 >> > O 0.666000000 0.500000000 0.109000000 1 1 1 >> > O 0.496000000 1.000000000 0.253000000 1 1 1 >> > O 0.504000000 1.000000000 0.747000000 1 1 1 >> > O 0.327000000 0.500000000 0.439000000 1 1 1 >> > O 0.334000000 0.500000000 0.891000000 1 1 1 >> > O 0.166000000 1.000000000 0.109000000 1 1 1 >> > O 0.173000000 1.000000000 0.561000000 1 1 1 >> > O 0.000400000 0.500000000 0.747000000 1 1 1 >> > K_POINTS tpiba_b >> > 6 >> > 0.000000000 0.500000000 0.000000000 1.000000000 >> > 0.500000000 0.500000000 0.000000000 1.000000000 >> > 0.000000000 0.000000000 0.000000000 1.000000000 >> > 0.500000000 0.000000000 0.500000000 1.000000000 >> > 0.500000000 0.500000000 0.500000000 1.000000000 >> > 0.000000000 0.500000000 0.500000000 1.000000000 >> > >> > >> > >> > On Fri, Nov 7, 2014 at 2:04 PM, xiaochuan Ge <[email protected]> >> > wrote: >> > Sorry I made a mistake, you do not set this variable by hand, >> > you should use kpoint 0 0 0 instead of using kpoint{gamma} >> > >> > >> > On Friday, November 7, 2014, xiaochuan Ge >> > <[email protected]> wrote: >> > You may want to try to set "gamma_only=.false." In >> > your scf calculation. >> > >> > On Friday, November 7, 2014, Manu Hegde >> > <[email protected]> wrote: >> > Hello All, >> > >> > >> > I am using latest version if QE (5.1). Is the >> > error regarding gamma point fixed.? I was just >> > trying to plot the bands it was showing the >> > same error. I have gone through the previous >> > threads, I did what suggested by you guys. But >> > still it is showing the error. Any >> > suggestions?. >> > >> > Error in routine bands (1): >> > gamma_only case not implemented >> > >> > >> > Regards, >> > Manu >> > >> > >> > >> > -- >> > =================== >> > Dr. Xiaochuan Ge (Giovanni) >> > Center for Functional Nanomaterials >> > Brookhaven national laboratory >> > =================== >> > >> > >> > >> > -- >> > =================== >> > Dr. Xiaochuan Ge (Giovanni) >> > Center for Functional Nanomaterials >> > Brookhaven national laboratory >> > =================== >> > >> > >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > [email protected] >> > http://pwscf.org/mailman/listinfo/pw_forum >> > >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > [email protected] >> > http://pwscf.org/mailman/listinfo/pw_forum >> >> -- >> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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