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marklau

银虫 (小有名气)

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专业: 凝聚态物性 II ：电子结构

[交流] 【求助】VASP使用出错，问题请教

我按照http://muchong.com/bbs/viewthread.php?tid=1332100 安装的VASP  之前试过用ifc+mkl来装没有成功。用教程上的几个例子试了下，出现好几种错误。我将出现的错误贴在下面，请高手指点帮忙。

-------------------------------------------------------------------------------------
1.
vasp.4.6.28 25Jul05 complex
POSCAR found :  1 types and 1 ions
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ...                      1
reading WAVECAR
entering main loop
   N    E                   dE          d eps    ncg    rms    rms(c)
DAV: 1 -0.338973130252E+01 -0.33897E+01 -0.12015E+03  3876 0.283E+02
DAV: 2 -0.487662410409E+01 -0.14869E+01 -0.14294E+01  4980 0.251E+01
DAV: 3 -0.488645576189E+01 -0.98317E-02 -0.98292E-02  4032 0.202E+00
DAV: 4 -0.488646366765E+01 -0.79058E-05 -0.79445E-05  5004 0.561E-02
DAV: 5 -0.488646367098E+01 -0.33273E-08 -0.34223E-08  3732 0.826E-04 0.770E-01
DAV: 6 -0.487366409615E+01 0.12800E-01 -0.40409E-03  3762 0.367E-01 0.460E-01
DAV: 7 -0.486631050449E+01 0.73536E-02 -0.89423E-03  3648 0.543E-01 0.254E-02
DAV: 8 -0.486630058326E+01 0.99212E-05 -0.31811E-05  3234 0.498E-02
Segmentation fault
-----------------------------------------------------------------------------------
2.
vasp.4.6.28 25Jul05 complex
POSCAR found :  1 types and 1 ions
LDA part: xc-table for Pade appr. of Perdew
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ...                      1
reading WAVECAR
WARNING: chargedensity file is incomplete
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
FORTRAN STOP

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3.
linux-n5rt:/home/VASP-example/Handson2/2_2_fccSi_dos # vasp
vasp.4.6.28 25Jul05 complex
POSCAR found :  1 types and 1 ions
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ...                      1
reading WAVECAR
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
   N    E                   dE          d eps    ncg    rms    rms(c)
DAV: 1 -0.338973130252E+01 -0.33897E+01 -0.12015E+03  3876 0.283E+02
DAV: 2 -0.487662410409E+01 -0.14869E+01 -0.14294E+01  4980 0.251E+01
DAV: 3 -0.488645576189E+01 -0.98317E-02 -0.98292E-02  4032 0.202E+00
DAV: 4 -0.488646366765E+01 -0.79058E-05 -0.79445E-05  5004 0.561E-02
DAV: 5 -0.488646367098E+01 -0.33273E-08 -0.34223E-08  3732 0.826E-04 0.770E-01
DAV: 6 -0.487366409615E+01 0.12800E-01 -0.40409E-03  3762 0.367E-01 0.460E-01
DAV: 7 -0.486631050449E+01 0.73536E-02 -0.89423E-03  3648 0.543E-01 0.254E-02
DAV: 8 -0.486630058326E+01 0.99212E-05 -0.31811E-05  3234 0.498E-02
*** glibc detected *** vasp: double free or corruption (!prev): 0x0000000001121df0 ***
======= Backtrace: =========
/lib64/libc.so.6[0x2afa248b331e]
/lib64/libc.so.6(__libc_free+0x6c)[0x2afa248b4d7c]
vasp[0x5067a4]
======= Memory map: ========
00400000-00c06000 r-xp 00000000 08:02 155614                            /bin/vasp
00d05000-00d34000 rwxp 00805000 08:02 155614                            /bin/vasp
00d34000-0119a000 rwxp 00d34000 00:00 0                               [heap]
2afa243b4000-2afa243cf000 r-xp 00000000 08:02 20404                   /lib64/ld-2.4.so
2afa243cf000-2afa243d5000 rwxp 2afa243cf000 00:00 0
2afa243f4000-2afa24446000 rwxp 2afa243f4000 00:00 0
2afa244ce000-2afa244d0000 rwxp 0001a000 08:02 20404                   /lib64/ld-2.4.so
2afa244d0000-2afa244d8000 r-xp 00000000 08:02 20441                   /lib64/librt-2.4.so
2afa244d8000-2afa245d7000 ---p 00008000 08:02 20441                   /lib64/librt-2.4.so
2afa245d7000-2afa245d9000 rwxp 00007000 08:02 20441                   /lib64/librt-2.4.so
2afa245d9000-2afa245ed000 r-xp 00000000 08:02 20437                   /lib64/libpthread-2.4.so
2afa245ed000-2afa246ec000 ---p 00014000 08:02 20437                   /lib64/libpthread-2.4.so
2afa246ec000-2afa246ee000 rwxp 00013000 08:02 20437                   /lib64/libpthread-2.4.so
2afa246ee000-2afa246f2000 rwxp 2afa246ee000 00:00 0
2afa246f2000-2afa24746000 r-xp 00000000 08:02 20419                   /lib64/libm-2.4.so
2afa24746000-2afa24845000 ---p 00054000 08:02 20419                   /lib64/libm-2.4.so
2afa24845000-2afa24847000 rwxp 00053000 08:02 20419                   /lib64/libm-2.4.so
2afa24847000-2afa24848000 rwxp 2afa24847000 00:00 0
2afa24848000-2afa2497e000 r-xp 00000000 08:02 20411                   /lib64/libc-2.4.so
2afa2497e000-2afa24a7e000 ---p 00136000 08:02 20411                   /lib64/libc-2.4.so
2afa24a7e000-2afa24a81000 r-xp 00136000 08:02 20411                   /lib64/libc-2.4.so
2afa24a81000-2afa24a83000 rwxp 00139000 08:02 20411                   /lib64/libc-2.4.so
2afa24a83000-2afa2533d000 rwxp 2afa24a83000 00:00 0
2afa25400000-2afa25421000 rwxp 2afa25400000 00:00 0
2afa25421000-2afa25500000 ---p 2afa25421000 00:00 0
2afa25500000-2afa2550d000 r-xp 00000000 08:02 33441                   /lib64/libgcc_s.so.1
2afa2550d000-2afa2560c000 ---p 0000d000 08:02 33441                   /lib64/libgcc_s.so.1
2afa2560c000-2afa2560d000 rwxp 0000c000 08:02 33441                   /lib64/libgcc_s.so.1
7fff866df000-7fff866f6000 rwxp 7fff866df000 00:00 0                   [stack]ffffffffff600000-ffffffffffe00000 ---p 00000000 00:00 0                [vdso]
Aborted

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4.
linux-n5rt:/home/VASP-example/Handson4/4_5_Fe_dimer # vasp
vasp.4.6.28 25Jul05 complex
POSCAR found :  1 types and 2 ions
ERROR: non collinear calculations require that VASP is compiled
  without the flag -DNGXhalf and -DNGZhalf
FORTRAN STOP
linux-n5rt:/home/VASP-example/Handson4/4_5_Fe_dimer #

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