Hi Paolo, My outdir and prefix are consistent. I have double checked it. Could you please point me which file has the error?
Manu On Mon, Nov 10, 2014 at 3:51 PM, Paolo Giannozzi <[email protected]> wrote: > 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 >
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