top - 20:33:26 up 28 days,  4:15,  1 user,  load average: 1.62, 1.14, 1.04
Tasks:  83 total,   6 running,  76 sleeping,   0 stopped,   1 zombie
Cpu(s): 77.3% us, 22.5% sy,  0.0% ni,  0.0% id,  0.0% wa,  0.0% hi,  0.2% si
Mem:   4040672k total,  3542632k used,   498040k free,    15588k buffers
Swap:  2096472k total,    69036k used,  2027436k free,    41792k cached

System = BaFe2As2 afm1-DopSe:3.125%
PREC = Accurate
ISPIN = 2
MAGMOM = 16*0 16*3 16*-3 32*0
ISMEAR = 1
SIGMA = 0.20
ISTART = 0
EDIFF = 1E-5
EDIFFG = -1E-3
ICHARG = 2
ENCUT = 310
NSW = 60
IBRION = 2
ISIF ＝ 3 #Full relaxtion
POTIM ＝ 0.2
LORBIT = 11

LREAL = Auto
LPLANE ＝ .TRUE.
LSCALU ＝ .FALSE.
LCHARG = .FALSE. #連同的LWAVE和ISYM都是根據(jù)說明書上的設(shè)置的
LWAVE = .FALSE.
ISYM = 0
NPAR ＝ 1
NSIM ＝ 4

top - 20:58:46 up 28 days,  4:40,  1 user,  load average: 4.42, 8.11, 6.55
Tasks:  83 total,   6 running,  76 sleeping,   0 stopped,   1 zombie
Cpu(s): 83.1% us, 16.8% sy,  0.0% ni,  0.0% id,  0.0% wa,  0.0% hi,  0.1% si
Mem:   4040672k total,  2679192k used,  1361480k free,     3856k buffers
Swap:  2096472k total,   109684k used,  1986788k free,    41344k cached

Automatic generation
0
Monhkorst-Pack
5 5 5
0.0 0.0 0.0

System = BaFe2As2 dopGe 3.125%
   1.00000000000000
       5.615874999999996       0.000000000000002      12.942809999999996
      -5.615874999999998       0.000000000000000      12.942809999999996
       0.000000000000001     -11.142509999999998       0.000000000000002
   16   32   1   31
Direct
     -0.0000000000000000   0.2499999999999999  -0.0000000000000000
     -0.0000000000000000   0.2499999999999999   0.4999999999999999
      0.0000000000000000   0.7499999999999998  -0.0000000000000000
      0.0000000000000000   0.7499999999999998   0.4999999999999999
      0.4999999999999999   0.2499999999999999   0.0000000000000000
      0.4999999999999999   0.2500000000000000   0.4999999999999999
      0.4999999999999999   0.7499999999999999  -0.0000000000000000
      0.4999999999999998   0.7499999999999998   0.4999999999999999
      0.2499999999999999  -0.0000000000000000   0.2499999999999999
      0.2500000000000000  -0.0000000000000000   0.7499999999999999
      0.2499999999999999   0.4999999999999999   0.2499999999999999
      0.2499999999999999   0.4999999999999999   0.7499999999999999
      0.7499999999999999  -0.0000000000000000   0.2499999999999999
      0.7499999999999999   0.0000000000000001   0.7499999999999998
      0.7499999999999999   0.4999999999999998   0.2499999999999999
      0.7500000000000001   0.5000000000000001   0.7499999999999998
      0.0000000000000001   0.0000000000000000   0.1249999999999999
      0.0000000000000000   0.0000000000000000   0.6249999999999998
      0.0000000000000000   0.4999999999999999   0.1249999999999999
      0.0000000000000000   0.4999999999999998   0.6249999999999998
      0.5000000000000000  -0.0000000000000000   0.1249999999999999
      0.5000000000000000  -0.0000000000000001   0.6249999999999998
      0.4999999999999999   0.4999999999999999   0.1249999999999999
      0.0000000000000000  -0.0000000000000000   0.3749999999999999
     -0.0000000000000000   0.0000000000000000   0.8749999999999999
      0.0000000000000000   0.4999999999999999   0.3749999999999999
     -0.0000000000000000   0.4999999999999999   0.8749999999999999
      0.4999999999999999  -0.0000000000000000   0.3749999999999999
      0.4999999999999999  -0.0000000000000001   0.8749999999999998
      0.4999999999999998   0.4999999999999998   0.3749999999999999
      0.4999999999999999   0.4999999999999997   0.8749999999999998
      0.2499999999999999   0.2500000000000000   0.3749999999999999 #-3
      0.2500000000000000   0.2499999999999999   0.8749999999999997 #-3
      0.2500000000000000   0.7499999999999998   0.3749999999999999 #-3
      0.2500000000000000   0.7499999999999998   0.8749999999999997 #-3
      0.7499999999999999   0.2500000000000000   0.3749999999999999 #-3
      0.7499999999999999   0.2500000000000000   0.8750000000000000 #-3
      0.7499999999999998   0.7499999999999998   0.3749999999999999 #-3
      0.7499999999999999   0.7499999999999999   0.8750000000000000 #-3
      0.2500000000000000   0.2499999999999999   0.1249999999999999 #-3
      0.2499999999999999   0.2499999999999999   0.6249999999999998 #-3
      0.2499999999999999   0.7499999999999998   0.1249999999999999 #-3
      0.2499999999999999   0.7499999999999998   0.6249999999999998 #-3
      0.7499999999999998   0.2499999999999999   0.1249999999999999 #-3
      0.7499999999999999   0.2499999999999998   0.6249999999999998 #-3
      0.7500000000000000   0.7499999999999999   0.1249999999999999 #-3
      0.7499999999999999   0.7499999999999999   0.6249999999999998 #-3
      0.4999999999999999   0.4999999999999999   0.6249999999999998 #dopSe
      0.1770334988832470   0.4270334988832471  -0.0000000000000001
      0.1770334988832470   0.4270334988832472   0.4999999999999999
      0.1770334988832470   0.9270334988832469  -0.0000000000000001
      0.1770334988832471   0.9270334988832470   0.4999999999999999
      0.6770334988832470   0.4270334988832472  -0.0000000000000001
      0.6770334988832469   0.4270334988832471   0.4999999999999999
      0.6770334988832470   0.9270334988832470  -0.0000000000000001
      0.6770334988832468   0.9270334988832469   0.4999999999999999
      0.3229665011167530   0.0729665011167528  -0.0000000000000001
      0.3229665011167529   0.0729665011167528   0.4999999999999998
      0.3229665011167529   0.5729665011167526  -0.0000000000000001
      0.3229665011167529   0.5729665011167525   0.4999999999999998
      0.8229665011167527   0.0729665011167527  -0.0000000000000001
      0.8229665011167527   0.0729665011167527   0.4999999999999998
      0.8229665011167529   0.5729665011167527  -0.0000000000000001
      0.8229665011167527   0.5729665011167527   0.4999999999999998
      0.4270334988832472   0.1770334988832471   0.2500000000000000
      0.4270334988832472   0.1770334988832470   0.7499999999999999
      0.4270334988832472   0.6770334988832469   0.2500000000000000
      0.4270334988832471   0.6770334988832469   0.7499999999999999
      0.9270334988832472   0.1770334988832470   0.2500000000000000
      0.9270334988832470   0.1770334988832471   0.7500000000000000
      0.9270334988832472   0.6770334988832469   0.2500000000000000
      0.9270334988832472   0.6770334988832469   0.7500000000000000
      0.0729665011167528   0.3229665011167529   0.2500000000000001
      0.0729665011167528   0.3229665011167529   0.7500000000000000
      0.0729665011167527   0.8229665011167527   0.2500000000000001
      0.0729665011167527   0.8229665011167527   0.7500000000000000
      0.5729665011167527   0.3229665011167529   0.2500000000000001
      0.5729665011167527   0.3229665011167529   0.7500000000000001
      0.5729665011167527   0.8229665011167527   0.2500000000000001
      0.5729665011167529   0.8229665011167527   0.7500000000000001

Originally posted by bingmou at 2010-11-10 23:42:35:
對于80個原子這么多的體系，我的建議是K點取為1 1 1就可以了

Originally posted by hedaors at 2010-11-10 22:55:58:
Ba 的原子要比 Ca 的多很多，內(nèi)存就可能不夠。
這個在要求精度不變的情況下，只能犧牲速度，你用的是幾個核心？你只用一個核心提交任務(wù)試試，應(yīng)該沒問題。

Originally posted by hedaors at 2010-11-10 22:55:58:
Ba 的原子要比 Ca 的多很多，內(nèi)存就可能不夠。
這個在要求精度不變的情況下，只能犧牲速度，你用的是幾個核心？你只用一個核心提交任務(wù)試試，應(yīng)該沒問題。

running on    1 nodes
distr:  one band on    1 nodes,    1 groups
vasp.4.6.28 25Jul05 complex
POSCAR found :  4 types and   80 ions
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
[node11:02919] *** Process received signal ***
[node11:02919] Signal: Segmentation fault (11)
[node11:02919] Signal code: Address not mapped (1)
[node11:02919] Failing at address: 0x351761ab8
[node11:02919] [ 0] /lib64/tls/libpthread.so.0 [0x317210c430]
[node11:02919] [ 1] /home/software/openmpi-1.2.2-intel9/lib/libopen-pal.so.0 [0x2a966ea7f0]
[node11:02919] [ 2] /home/software/openmpi-1.2.2-intel9/lib/libopen-pal.so.0(_int_malloc+0x627) [0x2a966ea07f]
[node11:02919] [ 3] /home/software/openmpi-1.2.2-intel9/lib/libopen-pal.so.0(malloc+0x67) [0x2a966e93bf]
[node11:02919] [ 4] /home/bin/vasp.openmpi(for_allocate+0x89) [0x699c01]
[node11:02919] [ 5] /home/bin/vasp.openmpi(wave_mp_allocw_+0x2c7) [0x4a9977]
[node11:02919] [ 6] /home/bin/vasp.openmpi(MAIN__+0x1504d) [0x428b8d]
[node11:02919] [ 7] /home/bin/vasp.openmpi(main+0x32) [0x413b2a]
[node11:02919] [ 8] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x317161c3fb]
[node11:02919] [ 9] /home/bin/vasp.openmpi [0x413a6a]
[node11:02919] *** End of error message ***
mpirun noticed that job rank 0 with PID 2919 on node node11 exited on signal 11 (Segmentation fault).

Originally posted by harrymia at 2010-11-11 09:47:20:




最小不是4吧，我算的128個原子的體系，用的3 3 3的沒有出錯啊。

Originally posted by Prettyswan at 2010-11-11 11:08:17:

Monhkorst-Pack的不可約的k點最小值是4，但是由于布里淵區(qū)的不同kmesh的最小值會有所不同。我這個最小的kmesh是4 4 4（這個時候才有12個不可約k點），用3 3 3的kmesh報錯了。

Originally posted by calos818 at 2010-11-11 09:42:53:
機器能力有限，減少K點

Originally posted by hedaors at 2010-11-10 22:55:58:
Ba 的原子要比 Ca 的多很多，內(nèi)存就可能不夠。
這個在要求精度不變的情況下，只能犧牲速度，你用的是幾個核心？你只用一個核心提交任務(wù)試試，應(yīng)該沒問題。

Originally posted by bingmou at 2010-11-11 11:16:10:

我大體系常年用的都是MP 1 1 1也不見報錯，而且其實就是Gamma點而已。
不過你這個體系是金屬性，不是半導(dǎo)體，的確不能縮小為1 1 1.
4核太少了，這么大的我一般都是2nodes,16CPUs

Originally posted by bingmou at 2010-11-11 13:55:59:
算金屬比算半導(dǎo)體和絕緣體要難得多