Re: [Pw_forum] Failed in tests and examples
Dear Paulatto and Paolo Thank you for your kind reply. Another question, for the pseudo Ni.pz-nd-rrkjus.UPF, which was generated with a Scalar-Relativistic Calculation, is it generated with spin-polarized as there are two electronic channels for each angular momentum shell (such as 4S, 4P, and 3D). Regards. Fei USC, China At 2015-08-28 14:48:02, "Paolo Giannozzi" wrote: On Wed, Aug 26, 2015 at 5:26 AM, evan wrote: Thank you for your kind reply. In the directory of espresso-5.2.0/PW/tests, after typing the following commands, $ pw.x < b3lyp-h2o.in >& out.log "./check-pw.x,j b3lyp-h2o.in" is the correct command. It sets the directory where pseudopotential files are. Likely, the code is looking somewhere else and finding incorrect PP files. Error in routine read_ncpp (2): Wrong nlc or nnl The meaning of “SLA PZ NOGX NOGC” is explained in the header of Modules/funct.f90 Paolo -- 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 Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Failed in tests and examples
On Wed, Aug 26, 2015 at 5:26 AM, evan wrote: *Thank you for your kind reply. **In the directory of > espresso-5.2.0/PW/tests, after typing the following commands,* > > > > $ pw.x < b3lyp-h2o.in >& out.log > "./check-pw.x,j b3lyp-h2o.in" is the correct command. It sets the directory where pseudopotential files are. Likely, the code is looking somewhere else and finding incorrect PP files. Error in routine read_ncpp (2): > > Wrong nlc or nnl > The meaning of “SLA PZ NOGX NOGC” is explained in the header of Modules/funct.f90 Paolo -- 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 Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Failed in tests and examples
> nl pn l occ RcutRcut US E pseu > > 4S 1 0 1.00 2.000 2.500 0.000 > 4S 1 0 0.00 2.000 2.500 0.000 > 4P 2 1 0.00 2.400 2.600 0.000 > 4P 2 1 0.00 2.400 2.600 0.000 > 3D 3 2 9.00 1.600 2.500 0.000 > 3D 3 2 0.00 1.600 2.500 0.000 pn means pseudo-n-quantum-number, i.e. the first line is a "n=1 l=0"-like state, i.e. spherical with zero nodes. hth -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115 4 place Jussieu 75252 Paris Cédex 05 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Failed in tests and examples
Dear Fei As the message indicates there is a problem in reading the norm conserving pseudopotential file. I think this may also be the reason why example01 did not work because it uses NC PP for Si. Try the attached version of the H and O PP used in the H2O test. The attached worked for me. Or may be download a Si NCPP from Q.E website and try again example 1 (of course after modifying the name of the PP in the input file). Or even try example with Ultrasoft PP to see if it works at all with your compiled version of Q.E. Also diff the attached with the ones you have to see what is the cause of the problem. Mostafa MIT H.blyp-vbc.UPF Description: H.blyp-vbc.UPF O.blyp-mt.UPF Description: O.blyp-mt.UPF ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Failed in tests and examples
Dear Mostafa Youssef Thank you for your kind reply. In the directory of espresso-5.2.0/PW/tests, after typing the following commands, $ pw.x < b3lyp-h2o.in >& out.log $ more out.log the output shows, IMPORTANT: XC functional enforced from input : Exchange-correlation = B3LYP ( 7 2 9 7 0 0) EXX-fraction =0.20 Any further DFT definition will be discarded Please, verify this is what you really want %% Error in routine read_ncpp (2): Wrong nlc or nnl %% stopping ... 1 The version of QE code is 5.2.0, and it is compiled in serially. What is cause and how to fix this problem. Thank you in advance. Regards Fei USC At 2015-08-26 05:47:53, "Mostafa Youssef" wrote: Hi Fei Mao, Please post the error message in the file b3lyp-h2o.out. Apparently the test stopped when it encountered error message here. M. Y. MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Failed in tests and examples
Hi Fei Mao, Please post the error message in the file b3lyp-h2o.out. Apparently the test stopped when it encountered error message here. M. Y. MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Failed in tests and examples
Dear all I have compiled the QE code suite serially successfully, and the executables are generated. However, when I turn into the directory espresso-5.2.0/PW/tests, and run $ ./check-pw.x.j Checking atom-lsda...passed Checking atom-occ1...passed Checking atom-occ2...passed Checking atom-pbe...passed Checking atom-sigmapbe...passed Checking atom...passed Checking b3lyp-O...passed Checking b3lyp-h2o...1 FAILED with error condition! Input: b3lyp-h2o.in, Output: b3lyp-h2o.out, Reference: b3lyp-h2o.ref Aborting Or I turn to ../examples/example01 $ ./run_example /espresso-5.2.0/PW/examples/example01 : starting This example shows how to use pw.x to calculate the total energy and the band structure of four simple systems: Si, Al, Cu, Ni. executables directory: /espresso-5.2.0/bin pseudo directory: /espresso-5.2.0/pseudo temporary directory: /espresso-5.2.0/tempdir checking that needed directories and files exist... done running pw.x as: /espresso-5.2.0/bin/pw.x -nk 1 -nd 1 -nb 1 -nt 1 running the scf calculation for Si...1 Error condition encountered during test: exit status = 1 Aborting The calculations seem OK only in example05 and EXX_example. I don’t know what’s the cause of the problem or how to fix it. The make.sys file generated automatically is attached. Any suggestion is appreciated, thank you in advance. Regards Fei Mao USC, China make.sys Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
