[Wien] TiC example fails with memory corruption error on Mixer

2015-03-23 Thread Williams, Alan
Hello, I am running the latest version of wien2k on a 32 bit linux virtual machine. I am using the gfortran compiler version 4.7.2. When I run SCF on the TiC example following the instruction in the manual, I receive the following error in STDOUT: STOP LAPW0 END STOP LAPW1 END STOP LAPW2

[Wien] Nuclear charge shows as lowered with core hole (:NEC lines)

2015-03-23 Thread David Olmsted
Hi, I am using WIEN2k_14.2 (Release 15/10/2014).  I am doing a calculation with a half core-hole, offset by background charge, in order to model XPS. The :NEC lines in case.scf and case.scfm show: Al2O3_super.scf::NEC01: NUCLEAR AND ELECTRONIC CHARGE    299.5   299.49192

Re: [Wien] Nuclear charge shows as lowered with core hole (:NEC lines)

2015-03-23 Thread Peter Blaha
This is ok. What is printed is the sum of nuclear charges - background, so that you can more easily compare this number with that of the electronic charge (where there is a tiny core-leakage too). On 03/23/2015 04:03 PM, David Olmsted wrote: Hi, I am using WIEN2k_14.2 (Release 15/10/2014).

Re: [Wien] Error message during compilation

2015-03-23 Thread Laurence Marks
You also need a cc compiler, gcc will do, it needs to be set during site_config. On Mon, Mar 23, 2015 at 2:43 PM, farouk boutaiba boutaib...@yahoo.fr wrote: Dear Members I am trying to install Wien2k version 2010 in Intel based PC (intel i5), I have install intel ifort compiler successfully.

Re: [Wien] Error message during compilation

2015-03-23 Thread farouk boutaiba
Thanks sir for your help, but i have added gfortran in linux package before compilation of wien2k and i have specified in site-config my compilator ifort and gcc, i still have  error after doing that.the error is:ifort: error #10236: File not found:  'cputim.o'ifort: error #10236: File not

Re: [Wien] Error message during compilation

2015-03-23 Thread Gavin Abo
Look at the compile.msg file in SRC_lapw0 with a text editor. It will probably contain additional error information on why your gcc failed to compile the C source code into the object files (cputim.o and W2kutils.o). Also, I suggest that you download and install the current WIEN2k version.