Dear All I am a new user for qe. Since my case study will only take a look at into O elment while it contains other element which don't have a gipaw pseudo in QE. Then I tried to start the calculation for ethonal with by using C.pbe-n-kjpaw_psl.0.1.upf, H.pbe-kjpaw.upf and O.pbe-van_gipaw.upf. However, my gipaw calculation stopped at :
negative rho (up, down): 0.369E-01 0.000E+00. Also a error were seen in the log file. Here is my input for gipaw: &inputgipaw job = 'nmr' prefix='ethanol' tmp_dir = './scratch/' q_gipaw = 0.01 spline_ps = .true. use_nmr_macroscopic_shape = .true. / Here is the optupt: Program GIPAW v.4.3 starts on 8May2013 at 23: 0:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input file C.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized WARNING: atomic wfc # 2 for atom type 3 has zero norm WARNING: atomic wfc # 4 for atom type 3 has zero norm WARNING: atomic wfc # 5 for atom type 3 has zero norm Stick Mesh ---------- nst = 641, nstw = 193, nsts = 641 n.st n.stw n.sts n.g n.gw n.gs min 641 193 641 12053 2103 12053 max 641 193 641 12053 2103 12053 641 193 641 12053 2103 12053 Check: negative/imaginary core charge= -0.000201 0.000000 negative rho (up, down): 0.369E-01 0.000E+00 Here is the error in the log file: forrtl: severe (43): file name specification error, unit 14, file "Unknown" Image PC Routine Line Source gipaw.x 00000000008E724A Unknown Unknown Unknown gipaw.x 00000000008E5D46 Unknown Unknown Unknown gipaw.x 0000000000899FA0 Unknown Unknown Unknown gipaw.x 000000000083588E Unknown Unknown Unknown gipaw.x 0000000000834DCF Unknown Unknown Unknown gipaw.x 0000000000848BBD Unknown Unknown Unknown gipaw.x 000000000043FDB6 paw_gipaw_mp_read 174 paw_gipaw.f90 gipaw.x 0000000000433CFF gipaw_module_mp_g 410 gipaw_module.f90 gipaw.x 000000000043FB2C MAIN__ 67 gipaw_main.f90 gipaw.x 000000000043203C Unknown Unknown Unknown libc.so.6 000000364001D994 Unknown Unknown Unknown gipaw.x 0000000000431F39 Unknown Unknown Unknown Here is my input for scf &CONTROL calculation = 'scf' restart_mode = 'from_scratch' prefix = 'ethanol' tstress = .true. tprnfor = .true. pseudo_dir = './' outdir = './scratch/' / &SYSTEM ibrav = 1, celldm(1) = 10.D0 nat = 9, ntyp = 3, ecutwfc = 20.0D0 nosym = .true. occupations = 'smearing' degauss = 0.005D0 / &ELECTRONS conv_thr = 1.D-8 mixing_beta = 0.5D0 / ATOMIC_SPECIES H 1.00000 H.pbe-kjpaw.UPF C 12.00000 C.pbe-n-kjpaw_psl.0.1.UPF O 16.00000 O.pbe-van_gipaw.UPF ATOMIC_POSITIONS angstrom H 3.980599 4.178342 3.295079 H 5.033394 3.43043 4.504759 H 5.71907 4.552257 3.315353 H 3.720235 5.329505 5.509909 H 4.412171 6.433572 4.317001 H 5.911611 5.032284 6.242202 C 4.84694 4.350631 3.941136 C 4.603025 5.518738 4.882532 O 5.746254 5.812705 5.6871 K_POINTS automatic 1 1 1 1 1 1 Thanks -- Ms. Xue Yong(??) Department of Physics and Engineering Physics University of Saskatchewan 116 Science Place Saskatoon, SK S7N 5E2 Canada Tel: +1 306 261 2369 -- Ms. Xue Yong(??) Department of Physics and Engineering Physics University of Saskatchewan 116 Science Place Saskatoon, SK S7N 5E2 Canada Tel: +1 306 261 2369 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130508/b4a7568e/attachment.html