[Wien] Problem with parallel LAPW1

, Sep 26, 2012 at 6:21 PM, Gavin Abo gsabo at crimson.ua.edu wrote: You might try commenting !call W2kinit in SRC_lapw1/lapw1.F (line 34 Wien2k 12.1) and recompile as was mentioned: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-August/017575.html On 9/26/2012 10:03 AM, Reza Mahani

[Wien] Problem with parallel LAPW1

Hi Prof Blaha and wien2k users, I have recently installed wien2k 12.1 without any errors and I was running a test job with it inorder to check the parallel mode. It gave me the following errors: dayfile content: Calculating GaAs in /lunarc/nobackup/users/reza/WIEN2k/test/GaAs on an010 with PID

[Wien] parallel installation problem in LAPW0

accidentally removed it? On 9/24/2012 7:47 AM, Reza Mahani wrote: Thanks for your reply. I installed Wien2k 12.1 which has fftw3 support, all previous errors are gone now, but instead I have just one following error in LAPW0: fft_modules.o: In function `fftw_parallel_mp_prepare_**parallel_ffts_

[Wien] parallel installation problem in LAPW0

Hi Prof Blaha and Wien2k users, I am trying to install Wien2k 11.1 with the following OPTIONS: current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback current:FPOPT:$(FOPT) current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread current:DPARALLEL:'-DParallel'

[Wien] parallel installation problem in LAPW0

: Version 11.1 does not have fftw3 support, but you have to link with fftw2 only WIEN2k_12.1 has both, fftw2 and 3 support. Am 24.09.2012 13:45, schrieb Reza Mahani: Hi Prof Blaha and Wien2k users, I am trying to install Wien2k 11.1 with the following OPTIONS: current:FOPT:-FR -mp1 -w

[Wien] Problem with minimization

Hi Prof Blaha and wien2k users, I am trying to optimize internal coordinates of a small semiconductor surface using mini (the 1st methods suggested in the manual): min_lapw -j runsp_lapw -I -fc 2.0 -p -it -NI -i 100 I have followed the steps mentioned in the manual but after 5 geometry

[Wien] Error in LAPW1

Hi, I am a new user of Wien2k. I am trying to run some calculations in wien2k 11.1 but I got following error message in LAPW1 in the first cycle. 'INILPW' - can't open unit: 10 'INILPW' -filename: /test.vectorup 'INILPW' - status: unknown form: unformatted 'LAPW1' -