Hi Ge, Thanks a bunch. Here is my bands.x input and output with error. My pw.x is working well, without any problem (both scf and nscf). When I run bands.x it is giving error. Here are my input and output files of both pw.x and bands.x. Please have a look.
Regards, Manu On Sun, Nov 9, 2014 at 6:19 PM, xiaochuan Ge <[email protected]> wrote: > Dear Manu, > I am a little bit confused, did you have the error with pw.x, or with > band.x? Could you please provide a package including all of your input and > output, so I can try to see if I can reproduce the error. > > =================== > Dr. Xiaochuan Ge (Giovanni) > Center for Functional Nanomaterials > Brookhaven national laboratory > =================== > > On 9 November 2014 18:02, Manu Hegde <[email protected]> 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 >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
gascf.pw.in
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gascf.pw.out
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gao.bands.in
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gao.bands.out
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