Replies : 2 Last Post : February 26, 2017 (Sun) 19:27:32


Large bzqlty problem

Posted on : February 21, 2017 (Tue) 09:27:46


Dear all,
I want to calculate large natm model by increasing bzqlty, but I get an error in the make command.
How can I set the parameters to calculate with large bzqlty?

go NdFeB
1.00000 0.00000 0.00000
0.00000 1.00000 0.00000
0.00000 0.00000 1.38579
0.001 2.8 srals mjw mag 2nd
update 3 999 0.004
B1 1 1 0.0 2 5 100
Fe1 1 1 0.0 2 26 100
Fe2 1 1 0.0 2 26 100
Fe3 1 1 0.0 2 26 100
Fe4 1 1 0.0 2 26 100
Fe5 1 1 0.0 2 26 100
Fe6 1 1 0.0 2 26 100
Nd1 1 1 0.0 3 60 100
Nd2 1 1 0.0 3 60 100
0.037900a 0.358700b 0.323700c Fe1
0.962100a 0.641300b 0.676300c Fe1
0.962100a 0.641300b 0.323700c Fe1
0.037900a 0.358700b 0.676300c Fe1
0.141300a 0.537900b 0.823700c Fe1
0.858700a 0.462100b 0.176300c Fe1
0.858700a 0.462100b 0.823700c Fe1
0.141300a 0.537900b 0.176300c Fe1
0.462100a 0.858700b 0.176300c Fe1
0.537900a 0.141300b 0.823700c Fe1
0.537900a 0.141300b 0.176300c Fe1
0.462100a 0.858700b 0.823700c Fe1
0.358700a 0.037900b 0.676300c Fe1
0.641300a 0.962100b 0.323700c Fe1
0.641300a 0.962100b 0.676300c Fe1
0.358700a 0.037900b 0.323700c Fe1
0.067100a 0.276500b 0.126900c Fe2
0.932900a 0.723500b 0.873100c Fe2
0.932900a 0.723500b 0.126900c Fe2
0.067100a 0.276500b 0.873100c Fe2
0.223500a 0.567100b 0.626900c Fe2
0.776500a 0.432900b 0.373100c Fe2
0.776500a 0.432900b 0.626900c Fe2
0.223500a 0.567100b 0.373100c Fe2
0.432900a 0.776500b 0.373100c Fe2
0.567100a 0.223500b 0.626900c Fe2
0.567100a 0.223500b 0.373100c Fe2
0.432900a 0.776500b 0.626900c Fe2
0.276500a 0.067100b 0.873100c Fe2
0.723500a 0.932900b 0.126900c Fe2
0.723500a 0.932900b 0.873100c Fe2
0.276500a 0.067100b 0.126900c Fe2
0.097900a 0.097900b 0.295100c Fe3
0.902100a 0.902100b 0.704900c Fe3
0.902100a 0.902100b 0.295100c Fe3
0.097900a 0.097900b 0.704900c Fe3
0.402100a 0.597900b 0.795100c Fe3
0.597900a 0.402100b 0.204900c Fe3
0.597900a 0.402100b 0.795100c Fe3
0.402100a 0.597900b 0.204900c Fe3
0.317400a 0.317400b 0.253500c Fe4
0.682600a 0.682600b 0.746500c Fe4
0.682600a 0.682600b 0.253500c Fe4
0.317400a 0.317400b 0.746500c Fe4
0.182600a 0.817400b 0.753500c Fe4
0.817400a 0.182600b 0.246500c Fe4
0.817400a 0.182600b 0.753500c Fe4
0.182600a 0.817400b 0.246500c Fe4
0.231300a 0.768700b 0.000000c Nd1
0.768700a 0.231300b 0.000000c Nd1
0.731300a 0.731300b 0.500000c Nd1
0.268700a 0.268700b 0.500000c Nd1
0.124300a 0.124300b 0.000000c B1
0.875700a 0.875700b 0.000000c B1
0.375700a 0.624300b 0.500000c B1
0.624300a 0.375700b 0.500000c B1
0.358500a 0.358500b 0.000000c Nd2
0.641500a 0.641500b 0.000000c Nd2
0.141500a 0.858500b 0.500000c Nd2
0.858500a 0.141500b 0.500000c Nd2
0.000000a 0.000000b 0.114400c Fe5
0.000000a 0.000000b 0.885600c Fe5
0.500000a 0.500000b 0.614400c Fe5
0.500000a 0.500000b 0.385600c Fe5
0.000000a 0.500000b 0.000000c Fe6
0.000000a 0.500000b 0.500000c Fe6
0.500000a 0.000000b 0.500000c Fe6
0.500000a 0.000000b 0.000000c Fe6

& (natmmx=68, ncmpmx=11, msizmx=668, mxlmx=4, nk1x=30, nk3x=1,
& msex=201, ngmx=15, nrpmx=650, ngpmx=650, npmx=350, msr=400)

/opt/intel/composer_xe_2011_sp1.11.339/compiler/lib/intel64/libifcoremt.a(for_diags_intel.o): In function `for__io_return':
for_diags_intel.c:(.text+0x765): relocation truncated to fit: R_X86_64_PC32 against symbol `for__user_iomsg_len' defined in .bss section in /opt/intel/composer_ Error message



[Re:02] Large bzqlty problem

Posted on : March 03, 2017 (Fri) 14:51:41


Hello Hitoshi,

Thank you for your advice.Setting mxl=2 may be good.



[Re:01] Large bzqlty problem

Posted on : February 26, 2017 (Sun) 19:27:32

by Hitoshi GOMI

Hello STEIN,

As far as I konw, one can reduce the k-points in a large calculation cell, so that I have never tried a calculation with large bzqlty and large natm.

Because the maximum number of nk1x is depending on the size of memory on your computer, I guess to increase the RAM is one possible solution.
Also, followings are some tips to reduce the memory usage.
* Use brvtyp instead of aux.
* Use l=2. ttp://




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