On Mon, 2014-11-10 at 15:11 -0500, Manu Hegde wrote: > Here is my input and output file, still it is showing the same error.
no it doesn't. The mistake is yours. > I made a new input file, then I did the calculations. Still it is > 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 > > > _______________________________________________ > 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
