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奔跑的爷们超级版主
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[求助]
请做过Partical charge density的前辈进来帮忙看看输入文件有何问题？ 已有2人参与
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分别想对能量段（都是相对于费米能级）：（-3，-0.2），（-0.2,0），（0，0.2）进行分析，读入了整个能量范围的自洽计算的WAVECAR，但是计算后发现，三个计算输出的CHGCAR居然是一模一样的，也就是说参数根本没起作用，这里附上我的INCAR与Terminal上的显示输出，请作为Partical charge density的前辈多多指教……小生先行谢过了！ INCAR: ######## ENCUT = 550 ISMEAR = 0 SIGMA = 0.05 EDIFF = 1E-6 IBRION = -1 NSW = 0 ISPIN = 2 MAGMOM = 32*0 1*2 LORBIT = 11 GGA = PE PREC = Accurate ISTART = 1 ICHARG = 1 LPARD = .TURE. NBMOD = -3 EINT = -0.3 -0.2 (其余两个计算设置的是-0.2与0.2) LSEPB = .FALSE. LSEPK = .FALSE. Terminal输出： vasp.5.2.12 11Nov11 complex POSCAR found type information on POSCAR C Pb POSCAR found : 2 types and 33 ions ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection opertators | | So try LREAL= Auto in the INCAR file. | | Mind: At the moment your POTCAR file does not contain real space | | projectors, and has to be modified, BUT if you | | want to do an extremely accurate calculation you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew found WAVECAR, reading the header number of k-points has changed, file: 8 present: 27 trying to continue reading WAVECAR, but it might fail POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 1 ) reading WAVECAR the WAVECAR file was read sucessfully RD_RHO_PAW: ion 1 data corrupt WARNING: PAW occupancies are missing on CHGCAR Calculating partial charge density. Open file 1 INCAR for input. NDMOD = -3 Energy range vs. Fermi energy from INCAR: -0.200 0.000 Efermi = -2.168 No KPOINTS given: use all of them. ***************************************************** * Parameters from pardens ***************************************************** NBMOD is set to -3 Selected energy range (EINT) -2.3676 -2.1676 Selected all k-points to calculate charge density. k-point no. 1; bands inside the range 0 k-point no. 2; bands inside the range 0 k-point no. 3; bands inside the range 0 k-point no. 4; bands inside the range 1 66 k-point no. 5; bands inside the range 0 k-point no. 6; bands inside the range 1 66 k-point no. 7; bands inside the range 1 66 k-point no. 8; bands inside the range 1 66 k-point no. 9; bands inside the range 1 66 k-point no. 10; bands inside the range 1 66 k-point no. 11; bands inside the range 1 66 k-point no. 12; bands inside the range 1 66 k-point no. 13; bands inside the range 1 66 k-point no. 14; bands inside the range 1 66 k-point no. 15; bands inside the range 1 66 k-point no. 16; bands inside the range 1 66 k-point no. 17; bands inside the range 1 66 k-point no. 18; bands inside the range 1 66 k-point no. 19; bands inside the range 1 66 k-point no. 20; bands inside the range 1 66 k-point no. 21; bands inside the range 1 66 k-point no. 22; bands inside the range 1 66 k-point no. 23; bands inside the range 1 66 k-point no. 24; bands inside the range 1 66 k-point no. 25; bands inside the range 1 66 k-point no. 26; bands inside the range 1 66 k-point no. 27; bands inside the range 1 66 Finished calculating partial charge density. VASP will stop now. |
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奔跑的爷们
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4楼2014-05-23 01:54:13
mywai520
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【答案】应助回帖
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感谢参与，应助指数 +1
奔跑的爷们: 金币+5, ★有帮助 2014-05-23 01:54:59
蛋蛋小童鞋: 回帖置顶 2016-07-24 16:44:47
感谢参与，应助指数 +1
奔跑的爷们: 金币+5, ★有帮助 2014-05-23 01:54:59
蛋蛋小童鞋: 回帖置顶 2016-07-24 16:44:47
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先计算能带后再分析，步骤如下： 第一种Partial Charge分析的INCAR ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 1 charge: 1-file 2-atom 10-const LPARD=.TRUE. IBAND= 20 21 22 23 KPUSE= 1 2 3 4 LSEPB=.TRUE. LSEPK=.TRUE. 这样的INCAR给出的是指定能带，指定K点所对应的Partial Charge。分析导带、价带等的Partial Charge特性，通常采用的都是这种模式。 第二种Partial Charge分析的INCAR ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 1 charge: 1-file 2-atom 10-const LPARD=.TRUE. EINT = -10.3 -5.1 LSEPB=.FALSE. LSEPK=.FALSE. 这样的INCAR给出的是在[-10.3 -5.1]能量之间的Partial Charge。这种模式适合于分析某个能量区间内的波函数的性质。 第三种Partial Charge分析的INCAR ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 1 charge: 1-file 2-atom 10-const LPARD=.TRUE. NBMOD=-3 EINT = -1 LSEPB=.FALSE. LSEPK=.FALSE. 这样的INCAR给出的是从[Ef-1.0 Ef]能量之间的Partial Charge。这种模式最利于分析费米面附近的波函数的性质。 |
2楼2014-05-22 22:14:36
pangrui1985
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3楼2014-05-22 23:32:37
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5楼2014-05-23 02:00:05
