"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
