Dear WIEN2k users, After crash of calculation due to power down of cluster something happened with some of my calculations. For example, I performed spin-polarized Fe96H calculation, there were about 20 iterations of the SCF-cycle, but after restarting the machine and then the calculation, it failed with error in lapw1.
Here is PBS output file: --------------------------------- > stop error start: time /home/max/wien2k/lapw2cpara -up -c uplapw2.def running LAPW2 in parallel mode machines: node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 Setting up case Fe96Ht for parallel execution of LAPW2 calculating QTL's from parallel vectors WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.753072234251915 0.753072241932260 767.999999999680 768.999999999679 458.864u 32.550s 8:16.09 99.0% 0+0k 0+0io 16pf+0w start: time /home/max/wien2k/lapw2cpara -dn -c dnlapw2.def running LAPW2 in parallel mode machines: node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 Setting up case Fe96Ht for parallel execution of LAPW2 Here is PBS error file: --------------------------------- LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END done. cat: No match. LAPW2 END forrtl: severe (24): end-of-file during read, unit 30, file /panfs/panasas/home/max/calc/Fe96H/Fe96Ht/Fe96Ht.energydn_1 Image PC Routine Line Source lapw2c 00000000008BB06A Unknown Unknown Unknown lapw2c 00000000008BA26A Unknown Unknown Unknown lapw2c 0000000000876082 Unknown Unknown Unknown lapw2c 000000000083D9B5 Unknown Unknown Unknown lapw2c 000000000083D2A2 Unknown Unknown Unknown lapw2c 0000000000856668 Unknown Unknown Unknown lapw2c 0000000000490F41 fermi_ 43 fermi_tmp_.F lapw2c 0000000000514E5C MAIN__ 258 lapw2_tmp_.F lapw2c 00000000004092A2 Unknown Unknown Unknown libc.so.6 00002B6C22956154 Unknown Unknown Unknown lapw2c 00000000004091E9 Unknown Unknown Unknown I tried to find information about it in the UG and FAQ, but couldn't find anything. I suppose some files, necessary for WIEN2k, are incomplete, but I don't know which ones exactly. What should I check first to restart the calculation correctly? Maybe specific options should be used in runsp_lapw? I started SCF by the following command: runsp_lapw -p -NI -ec 0.0001 -cc 0.001 -i 200. Could anybody help me please? Thanks in advance. -- Best regards, Maxim Rakitin Postgraduate student South Ural State University, 76 Lenin av., Chelyabinsk, Russia, 454080 Email: rms85 at mail.ru Web: http://www.susu.ac.ru